2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide

C33H34N6O3 — CID 69216563

IUPAC2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1cc(Nc2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccn1
InChIInChI=1S/C33H34N6O3/c1-21-18-25(12-13-34-21)35-24-7-10-27-29(20-24)37-28-11-4-22(19-30(28)38-31(27)40)33(2,3)32(41)36-23-5-8-26(9-6-23)39-14-16-42-17-15-39/h4-13,18-20,37H,14-17H2,1-3H3,(H,34,35)(H,36,41)(H,38,40)
InChIKeyMHURVYDNQNTUBC-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.20
Rot. Bonds6

About 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide

2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 69216563) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID69216563
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1cc(Nc2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccn1
InChIInChI=1S/C33H34N6O3/c1-21-18-25(12-13-34-21)35-24-7-10-27-29(20-24)37-28-11-4-22(19-30(28)38-31(27)40)33(2,3)32(41)36-23-5-8-26(9-6-23)39-14-16-42-17-15-39/h4-13,18-20,37H,14-17H2,1-3H3,(H,34,35)(H,36,41)(H,38,40)
InChIKeyMHURVYDNQNTUBC-UHFFFAOYSA-N
XLogP6.20
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide with MolForge

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Related Compounds

9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 45271177
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
2-methyl-N-(4-morpholin-4-ylphenyl)-2-(2-oxoazetidin-1-yl)propanamide
CID 1495338
2-(4-chlorophenyl)-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 55871199
2-(4-methoxyphenyl)-2-methyl-N-(2-methyl-4-pyridinyl)propanamide
CID 110439571
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 69228132
2-cyano-2-methyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 60779241
3-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 56526675
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
4-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157044269
5-morpholin-4-yl-1H-indole-2,3-dione
CID 16781550
9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69217355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 69216563) is 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1cc(Nc2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccn1.
What is the InChIKey of 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is MHURVYDNQNTUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-21-18-25(12-13-34-21)35-24-7-10-27-29(20-24)37-28-11-4-22(19-30(28)38-31(27)40)33(2,3)32(41)36-23-5-8-26(9-6-23)39-14-16-42-17-15-39/h4-13,18-20,37H,14-17H2,1-3H3,(H,34,35)(H,36,41)(H,38,40).
What are the key properties of 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 562.67 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 69216563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).