N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide

C33H38ClN5O3 — CID 59006351

IUPACN-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide
SMILESCOc1cc2ccccc2cc1C1CCN(C(=O)N[C@@H]2Cc3cc(Cl)c4[nH]ncc4c3CN(CC(C)(C)C)C2=O)CC1
InChIInChI=1S/C33H38ClN5O3/c1-33(2,3)19-39-18-26-23(14-27(34)30-25(26)17-35-37-30)15-28(31(39)40)36-32(41)38-11-9-20(10-12-38)24-13-21-7-5-6-8-22(21)16-29(24)42-4/h5-8,13-14,16-17,20,28H,9-12,15,18-19H2,1-4H3,(H,35,37)(H,36,41)/t28-/m1/s1
InChIKeyYJHCUQISMHNRNN-MUUNZHRXSA-N
MW588.15 g/mol
LogP6.27
Rot. Bonds4

About N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide

N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide (PubChem CID 59006351) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide
PubChem CID59006351
Molecular FormulaC33H38ClN5O3
Molecular Weight588.15 g/mol
Exact Mass587.27
IUPAC NameN-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide
SMILESCOc1cc2ccccc2cc1C1CCN(C(=O)N[C@@H]2Cc3cc(Cl)c4[nH]ncc4c3CN(CC(C)(C)C)C2=O)CC1
InChIInChI=1S/C33H38ClN5O3/c1-33(2,3)19-39-18-26-23(14-27(34)30-25(26)17-35-37-30)15-28(31(39)40)36-32(41)38-11-9-20(10-12-38)24-13-21-7-5-6-8-22(21)16-29(24)42-4/h5-8,13-14,16-17,20,28H,9-12,15,18-19H2,1-4H3,(H,35,37)(H,36,41)/t28-/m1/s1
InChIKeyYJHCUQISMHNRNN-MUUNZHRXSA-N
XLogP6.27
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide (CID 59006351) is N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide is COc1cc2ccccc2cc1C1CCN(C(=O)N[C@@H]2Cc3cc(Cl)c4[nH]ncc4c3CN(CC(C)(C)C)C2=O)CC1.
What is the InChIKey of N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide?
The InChIKey is YJHCUQISMHNRNN-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-33(2,3)19-39-18-26-23(14-27(34)30-25(26)17-35-37-30)15-28(31(39)40)36-32(41)38-11-9-20(10-12-38)24-13-21-7-5-6-8-22(21)16-29(24)42-4/h5-8,13-14,16-17,20,28H,9-12,15,18-19H2,1-4H3,(H,35,37)(H,36,41)/t28-/m1/s1.
What are the key properties of N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide?
N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide has a molecular weight of 588.15 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59006351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).