methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate

C29H32N6O5 — CID 123249603

IUPACmethyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
SMILESCOC(=O)N1CN=C(c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)N(CC2CCN(C(=O)OC)C2)C(=O)C1
InChIInChI=1S/C29H32N6O5/c1-32-17-25(14-31-32)23-6-4-21(5-7-23)22-8-10-24(11-9-22)27-30-19-34(29(38)40-3)18-26(36)35(27)16-20-12-13-33(15-20)28(37)39-2/h4-11,14,17,20H,12-13,15-16,18-19H2,1-3H3
InChIKeyVWTYBHZVVKMDJO-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.46
Rot. Bonds5

About methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate

methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate (PubChem CID 123249603) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
PubChem CID123249603
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Namemethyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
SMILESCOC(=O)N1CN=C(c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)N(CC2CCN(C(=O)OC)C2)C(=O)C1
InChIInChI=1S/C29H32N6O5/c1-32-17-25(14-31-32)23-6-4-21(5-7-23)22-8-10-24(11-9-22)27-30-19-34(29(38)40-3)18-26(36)35(27)16-20-12-13-33(15-20)28(37)39-2/h4-11,14,17,20H,12-13,15-16,18-19H2,1-3H3
InChIKeyVWTYBHZVVKMDJO-UHFFFAOYSA-N
XLogP3.46
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
CID 123355072
3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 123557237
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 118619963
1-[(3S)-3-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124961591
N-cyclopentyl-2-[4-(1-methylpyrazol-4-yl)phenoxy]acetamide
CID 119055385
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CID 139497509
2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 142325457
methyl (3R)-3-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006518
N-(2-methylpropyl)-2-[4-(1-methylpyrazol-4-yl)phenoxy]acetamide
CID 119055389
N,N-diethyl-1-[4-(1-methylpyrazol-4-yl)benzoyl]piperidine-3-carboxamide
CID 119067015
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?
The IUPAC name of methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate (CID 123249603) is methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate.
What is the SMILES notation for methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?
The canonical SMILES for methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate is COC(=O)N1CN=C(c2ccc(-c3ccc(-c4cnn(C)c4)cc3)cc2)N(CC2CCN(C(=O)OC)C2)C(=O)C1.
What is the InChIKey of methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?
The InChIKey is VWTYBHZVVKMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-32-17-25(14-31-32)23-6-4-21(5-7-23)22-8-10-24(11-9-22)27-30-19-34(29(38)40-3)18-26(36)35(27)16-20-12-13-33(15-20)28(37)39-2/h4-11,14,17,20H,12-13,15-16,18-19H2,1-3H3.
What are the key properties of methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?
methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methoxycarbonylpyrrolidin-3-yl)methyl]-4-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate is sourced from PubChem (CID 123249603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).