CID 89032735

C28H32BN5O3 — CID 89032735

IUPAC—
SMILES[B]c1cccc(CN2C[C@H]3N(C(=O)CN(CC#C)N3C(=O)NCc3ccccc3)[C@@H](CC(C)C)C2=O)c1
InChIInChI=1S/C28H32BN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyCGNBHBZFULKMNG-DQEYMECFSA-N
MW497.41 g/mol
LogP1.47
Rot. Bonds7

About CID 89032735

CID 89032735 (PubChem CID 89032735) has the molecular formula C28H32BN5O3 and a molecular weight of 497.41 g/mol.

Molecular Properties

Compound NameCID 89032735
PubChem CID89032735
Molecular FormulaC28H32BN5O3
Molecular Weight497.41 g/mol
Exact Mass497.26
IUPAC Name—
SMILES[B]c1cccc(CN2C[C@H]3N(C(=O)CN(CC#C)N3C(=O)NCc3ccccc3)[C@@H](CC(C)C)C2=O)c1
InChIInChI=1S/C28H32BN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyCGNBHBZFULKMNG-DQEYMECFSA-N
XLogP1.47
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888340
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889893
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889609
(6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 147440113
(6S)-N,6-dibenzyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956162
(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887951
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889684
(6S,9aS)-N-benzyl-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887948
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889931
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889497
(6S,9aS)-N-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87150933
(6S,9aS)-N-benzyl-8-[(4-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89229234

Frequently Asked Questions

What is the IUPAC name of CID 89032735?
The IUPAC name of CID 89032735 (CID 89032735) is not available.
What is the SMILES notation for CID 89032735?
The canonical SMILES for CID 89032735 is [B]c1cccc(CN2C[C@H]3N(C(=O)CN(CC#C)N3C(=O)NCc3ccccc3)[C@@H](CC(C)C)C2=O)c1.
What is the InChIKey of CID 89032735?
The InChIKey is CGNBHBZFULKMNG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32BN5O3/c1-4-13-32-19-26(35)33-24(14-20(2)3)27(36)31(17-22-11-8-12-23(29)15-22)18-25(33)34(32)28(37)30-16-21-9-6-5-7-10-21/h1,5-12,15,20,24-25H,13-14,16-19H2,2-3H3,(H,30,37)/t24-,25-/m0/s1.
What are the key properties of CID 89032735?
CID 89032735 has a molecular weight of 497.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89032735 is sourced from PubChem (CID 89032735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).