N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide

C25H29N7O — CID 11212938

IUPACN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)CCCc1cccnc1
InChIInChI=1S/C25H29N7O/c1-25(2,3)23(31-22(33)13-4-8-18-9-6-14-27-16-18)32-24(29-17-26)30-21-12-5-11-20-19(21)10-7-15-28-20/h5-7,9-12,14-16,23H,4,8,13H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyBHODILOWFZGFNQ-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.98
Rot. Bonds7

About N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide

N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide (PubChem CID 11212938) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide
PubChem CID11212938
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)CCCc1cccnc1
InChIInChI=1S/C25H29N7O/c1-25(2,3)23(31-22(33)13-4-8-18-9-6-14-27-16-18)32-24(29-17-26)30-21-12-5-11-20-19(21)10-7-15-28-20/h5-7,9-12,14-16,23H,4,8,13H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyBHODILOWFZGFNQ-UHFFFAOYSA-N
XLogP3.98
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide (CID 11212938) is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide is CC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)CCCc1cccnc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide?
The InChIKey is BHODILOWFZGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-25(2,3)23(31-22(33)13-4-8-18-9-6-14-27-16-18)32-24(29-17-26)30-21-12-5-11-20-19(21)10-7-15-28-20/h5-7,9-12,14-16,23H,4,8,13H2,1-3H3,(H,31,33)(H2,29,30,32).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide?
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide has a molecular weight of 443.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 11212938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).