CID 88871118

C25H30BN5O3S — CID 88871118

IUPAC—
SMILES[B]c1cccc(CN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](CCSC)C2=O)c1
InChIInChI=1S/C25H30BN5O3S/c1-28-17-23(32)30-21(11-12-35-2)24(33)29(15-19-9-6-10-20(26)13-19)16-22(30)31(28)25(34)27-14-18-7-4-3-5-8-18/h3-10,13,21-22H,11-12,14-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyFUIPFFRAIFIPDM-VXKWHMMOSA-N
MW491.43 g/mol
LogP1.17
Rot. Bonds7

About CID 88871118

CID 88871118 (PubChem CID 88871118) has the molecular formula C25H30BN5O3S and a molecular weight of 491.43 g/mol.

Molecular Properties

Compound NameCID 88871118
PubChem CID88871118
Molecular FormulaC25H30BN5O3S
Molecular Weight491.43 g/mol
Exact Mass491.22
IUPAC Name—
SMILES[B]c1cccc(CN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](CCSC)C2=O)c1
InChIInChI=1S/C25H30BN5O3S/c1-28-17-23(32)30-21(11-12-35-2)24(33)29(15-19-9-6-10-20(26)13-19)16-22(30)31(28)25(34)27-14-18-7-4-3-5-8-18/h3-10,13,21-22H,11-12,14-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyFUIPFFRAIFIPDM-VXKWHMMOSA-N
XLogP1.17
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956416
(6S,9aS)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787739
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640952
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3,4-dichlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888640
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714

Frequently Asked Questions

What is the IUPAC name of CID 88871118?
The IUPAC name of CID 88871118 (CID 88871118) is not available.
What is the SMILES notation for CID 88871118?
The canonical SMILES for CID 88871118 is [B]c1cccc(CN2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](CCSC)C2=O)c1.
What is the InChIKey of CID 88871118?
The InChIKey is FUIPFFRAIFIPDM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30BN5O3S/c1-28-17-23(32)30-21(11-12-35-2)24(33)29(15-19-9-6-10-20(26)13-19)16-22(30)31(28)25(34)27-14-18-7-4-3-5-8-18/h3-10,13,21-22H,11-12,14-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1.
What are the key properties of CID 88871118?
CID 88871118 has a molecular weight of 491.43 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88871118 is sourced from PubChem (CID 88871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).