N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

C30H37ClN6O2 — CID 59677261

IUPACN-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCc1nccn1CC(C)(O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H37ClN6O2/c1-20-32-11-12-37(20)19-30(5,39)25-17-21-7-6-10-33-26(21)27(23-9-8-22(31)18-24(23)25)35-13-15-36(16-14-35)28(38)34-29(2,3)4/h6-12,17-18,27,39H,13-16,19H2,1-5H3,(H,34,38)
InChIKeySAEYMQJQYBVLBT-UHFFFAOYSA-N
MW549.12 g/mol
LogP4.76
Rot. Bonds4

About N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (PubChem CID 59677261) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
PubChem CID59677261
Molecular FormulaC30H37ClN6O2
Molecular Weight549.12 g/mol
Exact Mass548.27
IUPAC NameN-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCc1nccn1CC(C)(O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H37ClN6O2/c1-20-32-11-12-37(20)19-30(5,39)25-17-21-7-6-10-33-26(21)27(23-9-8-22(31)18-24(23)25)35-13-15-36(16-14-35)28(38)34-29(2,3)4/h6-12,17-18,27,39H,13-16,19H2,1-5H3,(H,34,38)
InChIKeySAEYMQJQYBVLBT-UHFFFAOYSA-N
XLogP4.76
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 59677261) is N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cc1nccn1CC(C)(O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The InChIKey is SAEYMQJQYBVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c1-20-32-11-12-37(20)19-30(5,39)25-17-21-7-6-10-33-26(21)27(23-9-8-22(31)18-24(23)25)35-13-15-36(16-14-35)28(38)34-29(2,3)4/h6-12,17-18,27,39H,13-16,19H2,1-5H3,(H,34,38).
What are the key properties of N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide has a molecular weight of 549.12 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 59677261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).