tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate

C37H52N4O5S — CID 91592150

About tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate

tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate (PubChem CID 91592150) has the molecular formula C37H52N4O5S and a molecular weight of 664.91 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate
• PubChem CID: 91592150
• Molecular Formula: C37H52N4O5S
• Molecular Weight: 664.91 g/mol
• Exact Mass: 664.37
• IUPAC Name: tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate
• SMILES: CC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2CC1CCCN1CCN(S(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H52N4O5S/c1-27-29(16-13-21-39-22-24-40(25-23-39)47(43,44)38(5)36(42)46-37(2,3)4)26-41-32-19-11-9-17-30(32)34(28-14-7-6-8-15-28)35(41)31-18-10-12-20-33(31)45-27/h9-12,17-20,27-29H,6-8,13-16,21-26H2,1-5H3
• InChIKey: QEQNOCBCNUFUTB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.91
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate (CID 91592150) is tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate is CC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2CC1CCCN1CCN(S(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate?

The InChIKey is QEQNOCBCNUFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O5S/c1-27-29(16-13-21-39-22-24-40(25-23-39)47(43,44)38(5)36(42)46-37(2,3)4)26-41-32-19-11-9-17-30(32)34(28-14-7-6-8-15-28)35(41)31-18-10-12-20-33(31)45-27/h9-12,17-20,27-29H,6-8,13-16,21-26H2,1-5H3.

What are the key properties of tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate?

tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate has a molecular weight of 664.91 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 91592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).