5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane

C47H69BrN10O7 — CID 160514785

IUPAC5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane
SMILESC.C.O=C(CCCCn1ccnc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1.O=C(O)CCCCBr.O=C(O)CCCCn1ccnc1.O=C(O)CCCCn1ccnc1
InChIInChI=1S/C24H28N6O.2C8H12N2O2.C5H9BrO2.2CH4/c31-23(7-3-4-10-29-12-9-25-17-29)30-11-8-22-20(16-30)15-26-24(28-22)27-21-13-18-5-1-2-6-19(18)14-21;2*11-8(12)3-1-2-5-10-6-4-9-7-10;6-4-2-1-3-5(7)8;;/h1-2,5-6,9,12,15,17,21H,3-4,7-8,10-11,13-14,16H2,(H,26,27,28);2*4,6-7H,1-3,5H2,(H,11,12);1-4H2,(H,7,8);2*1H4
InChIKeyQTMWCCGZUXFYSP-UHFFFAOYSA-N
MW966.04 g/mol
LogP8.19
Rot. Bonds21

About 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane

5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane (PubChem CID 160514785) has the molecular formula C47H69BrN10O7 and a molecular weight of 966.04 g/mol. Its IUPAC name is 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane.

Molecular Properties

Compound Name5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane
PubChem CID160514785
Molecular FormulaC47H69BrN10O7
Molecular Weight966.04 g/mol
Exact Mass964.45
IUPAC Name5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane
SMILESC.C.O=C(CCCCn1ccnc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1.O=C(O)CCCCBr.O=C(O)CCCCn1ccnc1.O=C(O)CCCCn1ccnc1
InChIInChI=1S/C24H28N6O.2C8H12N2O2.C5H9BrO2.2CH4/c31-23(7-3-4-10-29-12-9-25-17-29)30-11-8-22-20(16-30)15-26-24(28-22)27-21-13-18-5-1-2-6-19(18)14-21;2*11-8(12)3-1-2-5-10-6-4-9-7-10;6-4-2-1-3-5(7)8;;/h1-2,5-6,9,12,15,17,21H,3-4,7-8,10-11,13-14,16H2,(H,26,27,28);2*4,6-7H,1-3,5H2,(H,11,12);1-4H2,(H,7,8);2*1H4
InChIKeyQTMWCCGZUXFYSP-UHFFFAOYSA-N
XLogP8.19
TPSA223.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.04
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane?
The IUPAC name of 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane (CID 160514785) is 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane.
What is the SMILES notation for 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane?
The canonical SMILES for 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane is C.C.O=C(CCCCn1ccnc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1.O=C(O)CCCCBr.O=C(O)CCCCn1ccnc1.O=C(O)CCCCn1ccnc1.
What is the InChIKey of 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane?
The InChIKey is QTMWCCGZUXFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.2C8H12N2O2.C5H9BrO2.2CH4/c31-23(7-3-4-10-29-12-9-25-17-29)30-11-8-22-20(16-30)15-26-24(28-22)27-21-13-18-5-1-2-6-19(18)14-21;2*11-8(12)3-1-2-5-10-6-4-9-7-10;6-4-2-1-3-5(7)8;;/h1-2,5-6,9,12,15,17,21H,3-4,7-8,10-11,13-14,16H2,(H,26,27,28);2*4,6-7H,1-3,5H2,(H,11,12);1-4H2,(H,7,8);2*1H4.
What are the key properties of 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane?
5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane has a molecular weight of 966.04 g/mol, XLogP of 8.19, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentanoic acid;1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-imidazol-1-ylpentan-1-one;bis(5-imidazol-1-ylpentanoic acid);methane is sourced from PubChem (CID 160514785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).