tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C35H52N4O6 — CID 86717204

IUPACtert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](CC4CCCCC4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C35H52N4O6/c1-35(2,3)45-34(42)36-28(21-23-11-7-6-8-12-23)33(41)38-19-17-25(18-20-38)39-32(40)27-14-10-9-13-26(27)31(37-39)24-15-16-29(43-4)30(22-24)44-5/h15-16,22-23,25-28H,6-14,17-21H2,1-5H3,(H,36,42)/t26-,27+,28-/m0/s1
InChIKeyLVUQCSHQKJDXEV-IARZGTGTSA-N
MW624.82 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 86717204) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID86717204
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Nametert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](CC4CCCCC4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C35H52N4O6/c1-35(2,3)45-34(42)36-28(21-23-11-7-6-8-12-23)33(41)38-19-17-25(18-20-38)39-32(40)27-14-10-9-13-26(27)31(37-39)24-15-16-29(43-4)30(22-24)44-5/h15-16,22-23,25-28H,6-14,17-21H2,1-5H3,(H,36,42)/t26-,27+,28-/m0/s1
InChIKeyLVUQCSHQKJDXEV-IARZGTGTSA-N
XLogP5.91
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 86717204) is tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](CC4CCCCC4)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LVUQCSHQKJDXEV-IARZGTGTSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-35(2,3)45-34(42)36-28(21-23-11-7-6-8-12-23)33(41)38-19-17-25(18-20-38)39-32(40)27-14-10-9-13-26(27)31(37-39)24-15-16-29(43-4)30(22-24)44-5/h15-16,22-23,25-28H,6-14,17-21H2,1-5H3,(H,36,42)/t26-,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 624.82 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86717204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).