1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide

C47H71N7O2 — CID 172862131

IUPAC1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@@H]5CCCN6CCCC[C@H]56)CC4)cc23)cc1.NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1
InChIInChI=1S/C32H42N4O2.C15H29N3/c1-2-38-26-13-11-23(12-14-26)27-8-5-9-29-28(27)21-30(34-29)32(37)33-25-15-19-35(20-16-25)22-24-7-6-18-36-17-4-3-10-31(24)36;16-14-6-10-17(11-7-14)12-13-4-3-9-18-8-2-1-5-15(13)18/h5,8-9,11-14,21,24-25,31,34H,2-4,6-7,10,15-20,22H2,1H3,(H,33,37);13-15H,1-12,16H2/t24-,31+;13-,15+/m00/s1
InChIKeyZMLZZYQVRHKMEM-VQZQUXTNSA-N
MW766.13 g/mol
LogP7.37
Rot. Bonds9

About 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide

1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide (PubChem CID 172862131) has the molecular formula C47H71N7O2 and a molecular weight of 766.13 g/mol. Its IUPAC name is 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide
PubChem CID172862131
Molecular FormulaC47H71N7O2
Molecular Weight766.13 g/mol
Exact Mass765.57
IUPAC Name1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@@H]5CCCN6CCCC[C@H]56)CC4)cc23)cc1.NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1
InChIInChI=1S/C32H42N4O2.C15H29N3/c1-2-38-26-13-11-23(12-14-26)27-8-5-9-29-28(27)21-30(34-29)32(37)33-25-15-19-35(20-16-25)22-24-7-6-18-36-17-4-3-10-31(24)36;16-14-6-10-17(11-7-14)12-13-4-3-9-18-8-2-1-5-15(13)18/h5,8-9,11-14,21,24-25,31,34H,2-4,6-7,10,15-20,22H2,1H3,(H,33,37);13-15H,1-12,16H2/t24-,31+;13-,15+/m00/s1
InChIKeyZMLZZYQVRHKMEM-VQZQUXTNSA-N
XLogP7.37
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide?
The IUPAC name of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide (CID 172862131) is 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide is CCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@@H]5CCCN6CCCC[C@H]56)CC4)cc23)cc1.NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1.
What is the InChIKey of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide?
The InChIKey is ZMLZZYQVRHKMEM-VQZQUXTNSA-N. The full InChI is InChI=1S/C32H42N4O2.C15H29N3/c1-2-38-26-13-11-23(12-14-26)27-8-5-9-29-28(27)21-30(34-29)32(37)33-25-15-19-35(20-16-25)22-24-7-6-18-36-17-4-3-10-31(24)36;16-14-6-10-17(11-7-14)12-13-4-3-9-18-8-2-1-5-15(13)18/h5,8-9,11-14,21,24-25,31,34H,2-4,6-7,10,15-20,22H2,1H3,(H,33,37);13-15H,1-12,16H2/t24-,31+;13-,15+/m00/s1.
What are the key properties of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide?
1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide has a molecular weight of 766.13 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 172862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).