8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole

C24H21N7O2 — CID 11351140

IUPAC8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(N4CCN(Cc5ccc6ccccc6n5)CC4)ncnc3c2c1
InChIInChI=1S/C24H21N7O2/c32-31(33)18-7-8-21-19(13-18)22-23(28-21)24(26-15-25-22)30-11-9-29(10-12-30)14-17-6-5-16-3-1-2-4-20(16)27-17/h1-8,13,15,28H,9-12,14H2
InChIKeyGCPOLWTWUZTZQC-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.89
Rot. Bonds4

About 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole

8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 11351140) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID11351140
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(N4CCN(Cc5ccc6ccccc6n5)CC4)ncnc3c2c1
InChIInChI=1S/C24H21N7O2/c32-31(33)18-7-8-21-19(13-18)22-23(28-21)24(26-15-25-22)30-11-9-29(10-12-30)14-17-6-5-16-3-1-2-4-20(16)27-17/h1-8,13,15,28H,9-12,14H2
InChIKeyGCPOLWTWUZTZQC-UHFFFAOYSA-N
XLogP3.89
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 11351140) is 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(Cc5ccc6ccccc6n5)CC4)ncnc3c2c1.
What is the InChIKey of 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is GCPOLWTWUZTZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c32-31(33)18-7-8-21-19(13-18)22-23(28-21)24(26-15-25-22)30-11-9-29(10-12-30)14-17-6-5-16-3-1-2-4-20(16)27-17/h1-8,13,15,28H,9-12,14H2.
What are the key properties of 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 439.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4-[4-(quinolin-2-ylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11351140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).