2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

C27H38N6O3 — CID 88529632

IUPAC2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCCN1C=C(CNCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)C2C=CC=CC21
InChIInChI=1S/C27H38N6O3/c1-2-32-19-22(23-7-3-4-8-24(23)32)16-28-15-20-10-12-33(13-11-20)27-29-17-21(18-30-27)26(34)31-36-25-9-5-6-14-35-25/h3-4,7-8,17-20,23-25,28H,2,5-6,9-16H2,1H3,(H,31,34)
InChIKeyVZVKRQAHUIOCQD-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.80
Rot. Bonds9

About 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 88529632) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID88529632
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCCN1C=C(CNCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)C2C=CC=CC21
InChIInChI=1S/C27H38N6O3/c1-2-32-19-22(23-7-3-4-8-24(23)32)16-28-15-20-10-12-33(13-11-20)27-29-17-21(18-30-27)26(34)31-36-25-9-5-6-14-35-25/h3-4,7-8,17-20,23-25,28H,2,5-6,9-16H2,1H3,(H,31,34)
InChIKeyVZVKRQAHUIOCQD-UHFFFAOYSA-N
XLogP2.80
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 88529632) is 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is CCN1C=C(CNCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)C2C=CC=CC21.
What is the InChIKey of 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is VZVKRQAHUIOCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-2-32-19-22(23-7-3-4-8-24(23)32)16-28-15-20-10-12-33(13-11-20)27-29-17-21(18-30-27)26(34)31-36-25-9-5-6-14-35-25/h3-4,7-8,17-20,23-25,28H,2,5-6,9-16H2,1H3,(H,31,34).
What are the key properties of 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-ethyl-3a,7a-dihydroindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 88529632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).