6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

C42H54N8O3 — CID 139211327

IUPAC6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53)
InChIKeyWQIQJFXBAJJKNT-UHFFFAOYSA-N
MW718.95 g/mol
LogP5.76
Rot. Bonds11

About 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 139211327) has the molecular formula C42H54N8O3 and a molecular weight of 718.95 g/mol. Its IUPAC name is 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

Compound Name6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
PubChem CID139211327
Molecular FormulaC42H54N8O3
Molecular Weight718.95 g/mol
Exact Mass718.43
IUPAC Name6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53)
InChIKeyWQIQJFXBAJJKNT-UHFFFAOYSA-N
XLogP5.76
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The IUPAC name of 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (CID 139211327) is 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.
What is the SMILES notation for 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The canonical SMILES for 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The InChIKey is WQIQJFXBAJJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53).
What are the key properties of 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 718.95 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 139211327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).