2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C28H33N5O3 — CID 165414562

IUPAC2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3c[nH]c4c(OCc5ccccc5)cccc34)CC2)NC2CCCCC12
InChIInChI=1S/C28H33N5O3/c34-26-21-9-4-5-11-23(21)30-28(31-26)33-15-13-32(14-16-33)27(35)22-17-29-25-20(22)10-6-12-24(25)36-18-19-7-2-1-3-8-19/h1-3,6-8,10,12,17,21,23,28-30H,4-5,9,11,13-16,18H2,(H,31,34)
InChIKeyZDEFRLMGBUJCJD-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414562) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414562
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3c[nH]c4c(OCc5ccccc5)cccc34)CC2)NC2CCCCC12
InChIInChI=1S/C28H33N5O3/c34-26-21-9-4-5-11-23(21)30-28(31-26)33-15-13-32(14-16-33)27(35)22-17-29-25-20(22)10-6-12-24(25)36-18-19-7-2-1-3-8-19/h1-3,6-8,10,12,17,21,23,28-30H,4-5,9,11,13-16,18H2,(H,31,34)
InChIKeyZDEFRLMGBUJCJD-UHFFFAOYSA-N
XLogP3.07
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414562) is 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3c[nH]c4c(OCc5ccccc5)cccc34)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is ZDEFRLMGBUJCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c34-26-21-9-4-5-11-23(21)30-28(31-26)33-15-13-32(14-16-33)27(35)22-17-29-25-20(22)10-6-12-24(25)36-18-19-7-2-1-3-8-19/h1-3,6-8,10,12,17,21,23,28-30H,4-5,9,11,13-16,18H2,(H,31,34).
What are the key properties of 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 487.60 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-phenylmethoxy-1H-indole-3-carbonyl)piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).