[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone

C33H48N8O3S — CID 168966223

IUPAC[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN=[N+]=[N-])CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C33H48N8O3S/c1-2-3-4-28-38-29-30(41(28)20-22-11-16-43-17-12-22)31-26(37-32(29)34)19-27(45-31)24-9-14-40(15-10-24)33(42)25-7-5-23(6-8-25)21-44-18-13-36-39-35/h19,22-25H,2-18,20-21H2,1H3,(H2,34,37)
InChIKeyURJPLXVBBSMSLE-UHFFFAOYSA-N
MW636.87 g/mol
LogP6.84
Rot. Bonds12

About [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone

[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone (PubChem CID 168966223) has the molecular formula C33H48N8O3S and a molecular weight of 636.87 g/mol. Its IUPAC name is [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone
PubChem CID168966223
Molecular FormulaC33H48N8O3S
Molecular Weight636.87 g/mol
Exact Mass636.36
IUPAC Name[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN=[N+]=[N-])CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C33H48N8O3S/c1-2-3-4-28-38-29-30(41(28)20-22-11-16-43-17-12-22)31-26(37-32(29)34)19-27(45-31)24-9-14-40(15-10-24)33(42)25-7-5-23(6-8-25)21-44-18-13-36-39-35/h19,22-25H,2-18,20-21H2,1H3,(H2,34,37)
InChIKeyURJPLXVBBSMSLE-UHFFFAOYSA-N
XLogP6.84
TPSA144.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone?
The IUPAC name of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone (CID 168966223) is [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone?
The canonical SMILES for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone is CCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN=[N+]=[N-])CC5)CC4)sc3c2n1CC1CCOCC1.
What is the InChIKey of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone?
The InChIKey is URJPLXVBBSMSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O3S/c1-2-3-4-28-38-29-30(41(28)20-22-11-16-43-17-12-22)31-26(37-32(29)34)19-27(45-31)24-9-14-40(15-10-24)33(42)25-7-5-23(6-8-25)21-44-18-13-36-39-35/h19,22-25H,2-18,20-21H2,1H3,(H2,34,37).
What are the key properties of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone?
[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone has a molecular weight of 636.87 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-azidoethoxymethyl)cyclohexyl]methanone is sourced from PubChem (CID 168966223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).