N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide

C26H27N5O4 — CID 71826606

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C26H27N5O4/c32-23(10-2-1-5-13-30-16-27-20-8-4-3-7-18(20)25(30)34)28-17-11-12-21-19(15-17)26(35)31-14-6-9-22(31)24(33)29-21/h3-4,7-8,11-12,15-16,22H,1-2,5-6,9-10,13-14H2,(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyKJKSXQMPWGSHMP-QFIPXVFZSA-N
MW473.53 g/mol
LogP3.15
Rot. Bonds7

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide (PubChem CID 71826606) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide
PubChem CID71826606
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C26H27N5O4/c32-23(10-2-1-5-13-30-16-27-20-8-4-3-7-18(20)25(30)34)28-17-11-12-21-19(15-17)26(35)31-14-6-9-22(31)24(33)29-21/h3-4,7-8,11-12,15-16,22H,1-2,5-6,9-10,13-14H2,(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyKJKSXQMPWGSHMP-QFIPXVFZSA-N
XLogP3.15
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide with MolForge

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Related Compounds

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 75531874
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
CID 99871349
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 99871028
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
CID 99871324
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
N-(4-nitrophenyl)-6-(4-oxoquinazolin-3-yl)hexanamide
CID 4904289
N-[2-fluoro-5-[4-(4-oxoquinazolin-3-yl)butanoylamino]phenyl]cyclopropanecarboxamide
CID 30804576
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
CID 97265303
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 97045623
6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
N-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059200

Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide (CID 71826606) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide is O=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide?
The InChIKey is KJKSXQMPWGSHMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O4/c32-23(10-2-1-5-13-30-16-27-20-8-4-3-7-18(20)25(30)34)28-17-11-12-21-19(15-17)26(35)31-14-6-9-22(31)24(33)29-21/h3-4,7-8,11-12,15-16,22H,1-2,5-6,9-10,13-14H2,(H,28,32)(H,29,33)/t22-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide has a molecular weight of 473.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide is sourced from PubChem (CID 71826606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).