1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

C41H71N5O4 — CID 142392875

IUPAC1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C41H71N5O4/c1-27-14-19-41(49-26-27)28(2)36-35(50-41)25-34-32-13-12-29-24-30(15-17-39(29,3)33(32)16-18-40(34,36)4)44-38(48)46(31-10-8-7-9-11-31)23-21-43-37(47)42-20-22-45(5)6/h27-36H,7-26H2,1-6H3,(H,44,48)(H2,42,43,47)/t27-,28-,29+,30+,32+,33-,34-,35-,36-,39-,40-,41+/m0/s1
InChIKeyATNWFRGHNMQPKS-OVNQOQOISA-N
MW698.05 g/mol
LogP7.01
Rot. Bonds8

About 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (PubChem CID 142392875) has the molecular formula C41H71N5O4 and a molecular weight of 698.05 g/mol. Its IUPAC name is 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
PubChem CID142392875
Molecular FormulaC41H71N5O4
Molecular Weight698.05 g/mol
Exact Mass697.55
IUPAC Name1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C41H71N5O4/c1-27-14-19-41(49-26-27)28(2)36-35(50-41)25-34-32-13-12-29-24-30(15-17-39(29,3)33(32)16-18-40(34,36)4)44-38(48)46(31-10-8-7-9-11-31)23-21-43-37(47)42-20-22-45(5)6/h27-36H,7-26H2,1-6H3,(H,44,48)(H2,42,43,47)/t27-,28-,29+,30+,32+,33-,34-,35-,36-,39-,40-,41+/m0/s1
InChIKeyATNWFRGHNMQPKS-OVNQOQOISA-N
XLogP7.01
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea with MolForge

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Related Compounds

tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate
CID 142392942
2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]-N-methylacetamide
CID 147224205
1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
CID 155647265
3-[(1R,3R,4R)-4-[(1S,3aS,4aR,6S,8aS,8bR)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-3-ethyl-4-methylcyclohexyl]-1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]urea
CID 155381959
3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 162710896
N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807157
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807317
cyclohexanamine;1-cyclohexyl-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea;molecular iodine;(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
CID 158836679
3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807260
3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176806746
3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807288
1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
CID 155647240

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?
The IUPAC name of 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (CID 142392875) is 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.
What is the SMILES notation for 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?
The canonical SMILES for 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?
The InChIKey is ATNWFRGHNMQPKS-OVNQOQOISA-N. The full InChI is InChI=1S/C41H71N5O4/c1-27-14-19-41(49-26-27)28(2)36-35(50-41)25-34-32-13-12-29-24-30(15-17-39(29,3)33(32)16-18-40(34,36)4)44-38(48)46(31-10-8-7-9-11-31)23-21-43-37(47)42-20-22-45(5)6/h27-36H,7-26H2,1-6H3,(H,44,48)(H2,42,43,47)/t27-,28-,29+,30+,32+,33-,34-,35-,36-,39-,40-,41+/m0/s1.
What are the key properties of 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?
1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea has a molecular weight of 698.05 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[2-[2-(dimethylamino)ethylcarbamoylamino]ethyl]-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is sourced from PubChem (CID 142392875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).