propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C33H41N3O3 — CID 45256613

IUPACpropan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3C[C@@H](C)C[C@H](C)C3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C33H41N3O3/c1-21(2)39-32(38)27-19-36(20-33(5,6)29-26-12-7-8-13-28(26)34-30(27)29)31(37)25-11-9-10-24(15-25)18-35-16-22(3)14-23(4)17-35/h7-13,15,19,21-23,34H,14,16-18,20H2,1-6H3/t22-,23-/m0/s1
InChIKeyWMGKVBGFSNNFPM-GOTSBHOMSA-N
MW527.71 g/mol
LogP6.37
Rot. Bonds5

About propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45256613) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45256613
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Namepropan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3C[C@@H](C)C[C@H](C)C3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C33H41N3O3/c1-21(2)39-32(38)27-19-36(20-33(5,6)29-26-12-7-8-13-28(26)34-30(27)29)31(37)25-11-9-10-24(15-25)18-35-16-22(3)14-23(4)17-35/h7-13,15,19,21-23,34H,14,16-18,20H2,1-6H3/t22-,23-/m0/s1
InChIKeyWMGKVBGFSNNFPM-GOTSBHOMSA-N
XLogP6.37
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45256613) is propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3C[C@@H](C)C[C@H](C)C3)c2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is WMGKVBGFSNNFPM-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-21(2)39-32(38)27-19-36(20-33(5,6)29-26-12-7-8-13-28(26)34-30(27)29)31(37)25-11-9-10-24(15-25)18-35-16-22(3)14-23(4)17-35/h7-13,15,19,21-23,34H,14,16-18,20H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 527.71 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45256613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).