(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

C25H27N7O3 — CID 5182973

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C25H27N7O3/c1-23(2)24(3)7-8-25(23,20-19(24)28-17-6-5-16(32(34)35)15-18(17)29-20)21(33)30-11-13-31(14-12-30)22-26-9-4-10-27-22/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyAOXDUQPXMLZOLS-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.01
Rot. Bonds3

About (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (PubChem CID 5182973) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
PubChem CID5182973
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C25H27N7O3/c1-23(2)24(3)7-8-25(23,20-19(24)28-17-6-5-16(32(34)35)15-18(17)29-20)21(33)30-11-13-31(14-12-30)22-26-9-4-10-27-22/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyAOXDUQPXMLZOLS-UHFFFAOYSA-N
XLogP3.01
TPSA118.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (CID 5182973) is (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The InChIKey is AOXDUQPXMLZOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-23(2)24(3)7-8-25(23,20-19(24)28-17-6-5-16(32(34)35)15-18(17)29-20)21(33)30-11-13-31(14-12-30)22-26-9-4-10-27-22/h4-6,9-10,15H,7-8,11-14H2,1-3H3.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone has a molecular weight of 473.54 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5182973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).