2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione

C32H34N4O3 — CID 42603616

IUPAC2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)CC3)c2c1
InChIInChI=1S/C32H34N4O3/c1-39-25-12-13-28-26(21-25)27(22-33-28)23-14-19-34(20-15-23)16-7-8-18-36-31(37)30(24-9-3-2-4-10-24)29-11-5-6-17-35(29)32(36)38/h2-6,9-13,17,21-23,33H,7-8,14-16,18-20H2,1H3
InChIKeyNZGBJCZOEMVMGI-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.28
Rot. Bonds8

About 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione

2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 42603616) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID42603616
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)CC3)c2c1
InChIInChI=1S/C32H34N4O3/c1-39-25-12-13-28-26(21-25)27(22-33-28)23-14-19-34(20-15-23)16-7-8-18-36-31(37)30(24-9-3-2-4-10-24)29-11-5-6-17-35(29)32(36)38/h2-6,9-13,17,21-23,33H,7-8,14-16,18-20H2,1H3
InChIKeyNZGBJCZOEMVMGI-UHFFFAOYSA-N
XLogP5.28
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione (CID 42603616) is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)CC3)c2c1.
What is the InChIKey of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is NZGBJCZOEMVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-39-25-12-13-28-26(21-25)27(22-33-28)23-14-19-34(20-15-23)16-7-8-18-36-31(37)30(24-9-3-2-4-10-24)29-11-5-6-17-35(29)32(36)38/h2-6,9-13,17,21-23,33H,7-8,14-16,18-20H2,1H3.
What are the key properties of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 522.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenylpyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 42603616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).