methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

C26H34N4O5 — CID 26282657

IUPACmethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2
InChIInChI=1S/C26H34N4O5/c1-27(2)19-9-7-18(8-10-19)17-28-13-11-20-24(22(34-3)16-23(31)29(20)15-14-28)25(32)30-12-5-6-21(30)26(33)35-4/h7-10,16,21H,5-6,11-15,17H2,1-4H3/t21-/m0/s1
InChIKeyGIODNUADXDSTED-NRFANRHFSA-N
MW482.58 g/mol
LogP1.76
Rot. Bonds6

About methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 26282657) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
PubChem CID26282657
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Namemethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2
InChIInChI=1S/C26H34N4O5/c1-27(2)19-9-7-18(8-10-19)17-28-13-11-20-24(22(34-3)16-23(31)29(20)15-14-28)25(32)30-12-5-6-21(30)26(33)35-4/h7-10,16,21H,5-6,11-15,17H2,1-4H3/t21-/m0/s1
InChIKeyGIODNUADXDSTED-NRFANRHFSA-N
XLogP1.76
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
CID 45218924
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42165941
9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29256696
methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
CID 42166814
methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26340971
9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 118755892
3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29152685
9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 26322102
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
3-[(4-fluorophenyl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 28957581
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771
3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate (CID 26282657) is methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(N(C)C)cc1)CC2.
What is the InChIKey of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is GIODNUADXDSTED-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-27(2)19-9-7-18(8-10-19)17-28-13-11-20-24(22(34-3)16-23(31)29(20)15-14-28)25(32)30-12-5-6-21(30)26(33)35-4/h7-10,16,21H,5-6,11-15,17H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26282657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).