2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

C33H40N4O3 — CID 44515809

IUPAC2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIInChI=1S/C33H40N4O3/c1-23-8-10-25(11-9-23)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-24(15-20-35)28-22-34-29-13-12-26(40-2)21-27(28)29/h8-13,21-22,24,34H,3-7,14-20H2,1-2H3
InChIKeyVVMHRJVTVLICTN-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.47
Rot. Bonds8

About 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 44515809) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID44515809
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIInChI=1S/C33H40N4O3/c1-23-8-10-25(11-9-23)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-24(15-20-35)28-22-34-29-13-12-26(40-2)21-27(28)29/h8-13,21-22,24,34H,3-7,14-20H2,1-2H3
InChIKeyVVMHRJVTVLICTN-UHFFFAOYSA-N
XLogP5.47
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.47
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-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[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-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 44515809) is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[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-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[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-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)CC3)c2c1.
What is the InChIKey of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is VVMHRJVTVLICTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-23-8-10-25(11-9-23)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-24(15-20-35)28-22-34-29-13-12-26(40-2)21-27(28)29/h8-13,21-22,24,34H,3-7,14-20H2,1-2H3.
What are the key properties of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 540.71 g/mol, XLogP of 5.47, 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-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 44515809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).