N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide (PubChem CID 134473513) has the molecular formula C40H50N8O3 and a molecular weight of 690.89 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name	N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide
PubChem CID	134473513
Molecular Formula	C40H50N8O3
Molecular Weight	690.89 g/mol
Exact Mass	690.40
IUPAC Name	N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide
SMILES	[H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCC(=O)NC45CC6CC7CC(C4)C765)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChI	InChI=1S/C40H50N8O3/c1-23(2)44-34-15-27(14-31(32(34)20-41)37(50)43-22-33-24(3)13-25(4)45-38(33)51)26-5-6-35(42-21-26)48-11-9-47(10-12-48)8-7-36(49)46-39-18-29-16-28-17-30(19-39)40(28,29)39/h5-6,13-15,20-21,23,28-30,41,44H,7-12,16-19,22H2,1-4H3,(H,43,50)(H,45,51)(H,46,49)/b41-20+
InChIKey	SZPDPBZNNVGXMW-ZLNXIQNYSA-N
XLogP	4.62
TPSA	146.31 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide (CID 134473513) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCC(=O)NC45CC6CC7CC(C4)C765)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide?

The InChIKey is SZPDPBZNNVGXMW-ZLNXIQNYSA-N. The full InChI is InChI=1S/C40H50N8O3/c1-23(2)44-34-15-27(14-31(32(34)20-41)37(50)43-22-33-24(3)13-25(4)45-38(33)51)26-5-6-35(42-21-26)48-11-9-47(10-12-48)8-7-36(49)46-39-18-29-16-28-17-30(19-39)40(28,29)39/h5-6,13-15,20-21,23,28-30,41,44H,7-12,16-19,22H2,1-4H3,(H,43,50)(H,45,51)(H,46,49)/b41-20+.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide has a molecular weight of 690.89 g/mol, XLogP of 4.62, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-[4-[3-oxo-3-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)propyl]piperazin-1-yl]-3-pyridinyl]-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 134473513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).