(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide

C33H38N8O2 — CID 170451014

IUPAC(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC(=O)[C@H]4CCCN4C)CC3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C33H38N8O2/c1-3-43-25-18-26(30-27-21-35-37-31(27)38-41(30)22-25)24-11-12-29(34-20-24)40-16-13-33(14-17-40,19-23-8-5-4-6-9-23)36-32(42)28-10-7-15-39(28)2/h4-6,8-9,11-12,18,20-22,28H,3,7,10,13-17,19H2,1-2H3,(H,36,42)(H,37,38)/t28-/m1/s1
InChIKeyQITXBYKTDFAXNJ-MUUNZHRXSA-N
MW578.72 g/mol
LogP4.46
Rot. Bonds8

About (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide

(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 170451014) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID170451014
Molecular FormulaC33H38N8O2
Molecular Weight578.72 g/mol
Exact Mass578.31
IUPAC Name(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC(=O)[C@H]4CCCN4C)CC3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C33H38N8O2/c1-3-43-25-18-26(30-27-21-35-37-31(27)38-41(30)22-25)24-11-12-29(34-20-24)40-16-13-33(14-17-40,19-23-8-5-4-6-9-23)36-32(42)28-10-7-15-39(28)2/h4-6,8-9,11-12,18,20-22,28H,3,7,10,13-17,19H2,1-2H3,(H,36,42)(H,37,38)/t28-/m1/s1
InChIKeyQITXBYKTDFAXNJ-MUUNZHRXSA-N
XLogP4.46
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide (CID 170451014) is (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide is CCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC(=O)[C@H]4CCCN4C)CC3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is QITXBYKTDFAXNJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-3-43-25-18-26(30-27-21-35-37-31(27)38-41(30)22-25)24-11-12-29(34-20-24)40-16-13-33(14-17-40,19-23-8-5-4-6-9-23)36-32(42)28-10-7-15-39(28)2/h4-6,8-9,11-12,18,20-22,28H,3,7,10,13-17,19H2,1-2H3,(H,36,42)(H,37,38)/t28-/m1/s1.
What are the key properties of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide?
(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 578.72 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).