1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea

C26H32N8O — CID 70954747

IUPAC1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea
SMILESCc1cnc2nc1Nc1ccc(NC(=O)NCCN3CCNCC3)c(c1)CCc1cccc(c1)N2
InChIInChI=1S/C26H32N8O/c1-18-17-29-25-31-21-4-2-3-19(15-21)5-6-20-16-22(30-24(18)33-25)7-8-23(20)32-26(35)28-11-14-34-12-9-27-10-13-34/h2-4,7-8,15-17,27H,5-6,9-14H2,1H3,(H2,28,32,35)(H2,29,30,31,33)
InChIKeyHTIJGBXMDWGADS-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.40
Rot. Bonds4

About 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea

1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea (PubChem CID 70954747) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea
PubChem CID70954747
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea
SMILESCc1cnc2nc1Nc1ccc(NC(=O)NCCN3CCNCC3)c(c1)CCc1cccc(c1)N2
InChIInChI=1S/C26H32N8O/c1-18-17-29-25-31-21-4-2-3-19(15-21)5-6-20-16-22(30-24(18)33-25)7-8-23(20)32-26(35)28-11-14-34-12-9-27-10-13-34/h2-4,7-8,15-17,27H,5-6,9-14H2,1H3,(H2,28,32,35)(H2,29,30,31,33)
InChIKeyHTIJGBXMDWGADS-UHFFFAOYSA-N
XLogP3.40
TPSA106.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea with MolForge

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Related Compounds

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
CID 87657311
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid
CID 69016001
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde
CID 158365044
(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 66897423
2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954701
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
CID 143884716
(2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 160974115
1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
CID 56946618
1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
1-[2-(aziridin-1-yl)ethyl]-3-naphthalen-1-ylurea
CID 598105
5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one
CID 166870936

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea (CID 70954747) is 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea is Cc1cnc2nc1Nc1ccc(NC(=O)NCCN3CCNCC3)c(c1)CCc1cccc(c1)N2.
What is the InChIKey of 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is HTIJGBXMDWGADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-18-17-29-25-31-21-4-2-3-19(15-21)5-6-20-16-22(30-24(18)33-25)7-8-23(20)32-26(35)28-11-14-34-12-9-27-10-13-34/h2-4,7-8,15-17,27H,5-6,9-14H2,1H3,(H2,28,32,35)(H2,29,30,31,33).
What are the key properties of 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea?
1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 472.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 70954747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).