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

C41H73N5O4 — CID 155381959

IUPAC3-[(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
SMILESCC[C@@H]1C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C2CCCCC2)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H]1OC3(CCC(C)CO3)[C@@H](C)[C@@H]12
InChIInChI=1S/C41H73N5O4/c1-8-30-25-33(44-38(48)46(34-12-10-9-11-13-34)23-21-43-37(47)42-20-22-45(6)7)16-18-39(30,4)31-15-17-40(5)32(24-31)26-35-36(40)29(3)41(50-35)19-14-28(2)27-49-41/h28-36H,8-27H2,1-7H3,(H,44,48)(H2,42,43,47)/t28?,29-,30+,31-,32+,33+,35-,36-,39-,40-,41?/m0/s1
InChIKeyHOSTXQSZAVRMRG-NQGDVZJSSA-N
MW700.07 g/mol
LogP7.40
Rot. Bonds10

About 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

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 (PubChem CID 155381959) has the molecular formula C41H73N5O4 and a molecular weight of 700.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155381959
Molecular FormulaC41H73N5O4
Molecular Weight700.07 g/mol
Exact Mass699.57
IUPAC Name3-[(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
SMILESCC[C@@H]1C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C2CCCCC2)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H]1OC3(CCC(C)CO3)[C@@H](C)[C@@H]12
InChIInChI=1S/C41H73N5O4/c1-8-30-25-33(44-38(48)46(34-12-10-9-11-13-34)23-21-43-37(47)42-20-22-45(6)7)16-18-39(30,4)31-15-17-40(5)32(24-31)26-35-36(40)29(3)41(50-35)19-14-28(2)27-49-41/h28-36H,8-27H2,1-7H3,(H,44,48)(H2,42,43,47)/t28?,29-,30+,31-,32+,33+,35-,36-,39-,40-,41?/m0/s1
InChIKeyHOSTXQSZAVRMRG-NQGDVZJSSA-N
XLogP7.40
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.07
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@H](NC(=O)N(CCNC(=O)NCCN(C)C)C2CCCCC2)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H]1OC3(CCC(C)CO3)[C@@H](C)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is HOSTXQSZAVRMRG-NQGDVZJSSA-N. The full InChI is InChI=1S/C41H73N5O4/c1-8-30-25-33(44-38(48)46(34-12-10-9-11-13-34)23-21-43-37(47)42-20-22-45(6)7)16-18-39(30,4)31-15-17-40(5)32(24-31)26-35-36(40)29(3)41(50-35)19-14-28(2)27-49-41/h28-36H,8-27H2,1-7H3,(H,44,48)(H2,42,43,47)/t28?,29-,30+,31-,32+,33+,35-,36-,39-,40-,41?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 700.07 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155381959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).