N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

C47H66N8O3 — CID 155247562

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCCC1(CC[C@@H](C)C(=O)NCCCN2CCN(c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c5cnn(C(C)C)c5c4)cn3)CC2)CC2CCCC(C2)C1
InChIInChI=1S/C47H66N8O3/c1-7-47(26-35-10-8-11-36(23-35)27-47)15-14-32(4)44(56)48-16-9-17-53-18-20-54(21-19-53)43-13-12-37(28-49-43)38-24-39(41-30-51-55(31(2)3)42(41)25-38)45(57)50-29-40-33(5)22-34(6)52-46(40)58/h12-13,22,24-25,28,30-32,35-36H,7-11,14-21,23,26-27,29H2,1-6H3,(H,48,56)(H,50,57)(H,52,58)/t32-,35?,36?,47?/m1/s1
InChIKeyRQQYPZZQNNYFIN-IUVXVZBDSA-N
MW791.10 g/mol
LogP7.96
Rot. Bonds15

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 155247562) has the molecular formula C47H66N8O3 and a molecular weight of 791.10 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
PubChem CID155247562
Molecular FormulaC47H66N8O3
Molecular Weight791.10 g/mol
Exact Mass790.53
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCCC1(CC[C@@H](C)C(=O)NCCCN2CCN(c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c5cnn(C(C)C)c5c4)cn3)CC2)CC2CCCC(C2)C1
InChIInChI=1S/C47H66N8O3/c1-7-47(26-35-10-8-11-36(23-35)27-47)15-14-32(4)44(56)48-16-9-17-53-18-20-54(21-19-53)43-13-12-37(28-49-43)38-24-39(41-30-51-55(31(2)3)42(41)25-38)45(57)50-29-40-33(5)22-34(6)52-46(40)58/h12-13,22,24-25,28,30-32,35-36H,7-11,14-21,23,26-27,29H2,1-6H3,(H,48,56)(H,50,57)(H,52,58)/t32-,35?,36?,47?/m1/s1
InChIKeyRQQYPZZQNNYFIN-IUVXVZBDSA-N
XLogP7.96
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (CID 155247562) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is CCC1(CC[C@@H](C)C(=O)NCCCN2CCN(c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c5cnn(C(C)C)c5c4)cn3)CC2)CC2CCCC(C2)C1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The InChIKey is RQQYPZZQNNYFIN-IUVXVZBDSA-N. The full InChI is InChI=1S/C47H66N8O3/c1-7-47(26-35-10-8-11-36(23-35)27-47)15-14-32(4)44(56)48-16-9-17-53-18-20-54(21-19-53)43-13-12-37(28-49-43)38-24-39(41-30-51-55(31(2)3)42(41)25-38)45(57)50-29-40-33(5)22-34(6)52-46(40)58/h12-13,22,24-25,28,30-32,35-36H,7-11,14-21,23,26-27,29H2,1-6H3,(H,48,56)(H,50,57)(H,52,58)/t32-,35?,36?,47?/m1/s1.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 791.10 g/mol, XLogP of 7.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[[(2R)-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]propyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 155247562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).