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

C28H33ClN6O2 — CID 46232040

IUPACN-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C28H33ClN6O2/c1-28(2,3)32-27(37)35-12-10-34(11-13-35)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(36)23-16-30-17-33(23)4/h5-9,14-17,25-26,36H,10-13H2,1-4H3,(H,32,37)/t25-,26+/m0/s1
InChIKeyBNISULLNZMJGIR-IZZNHLLZSA-N
MW521.07 g/mol
LogP4.27
Rot. Bonds3

About N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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 46232040) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
PubChem CID46232040
Molecular FormulaC28H33ClN6O2
Molecular Weight521.07 g/mol
Exact Mass520.24
IUPAC NameN-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C28H33ClN6O2/c1-28(2,3)32-27(37)35-12-10-34(11-13-35)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(36)23-16-30-17-33(23)4/h5-9,14-17,25-26,36H,10-13H2,1-4H3,(H,32,37)/t25-,26+/m0/s1
InChIKeyBNISULLNZMJGIR-IZZNHLLZSA-N
XLogP4.27
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 54.27
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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 46232040) is N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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 BNISULLNZMJGIR-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-28(2,3)32-27(37)35-12-10-34(11-13-35)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(36)23-16-30-17-33(23)4/h5-9,14-17,25-26,36H,10-13H2,1-4H3,(H,32,37)/t25-,26+/m0/s1.
What are the key properties of N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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 521.07 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-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 46232040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).