N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide

C24H31N3O3 — CID 110147478

IUPACN-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide
SMILESCC1(C)C[C@H](O)[C@H]2CC[C@](CNC(=O)c3cccnn3)(c3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C24H31N3O3/c1-23(2)15-20(28)18-10-12-24(13-11-21(18)30-23,17-7-4-3-5-8-17)16-25-22(29)19-9-6-14-26-27-19/h3-9,14,18,20-21,28H,10-13,15-16H2,1-2H3,(H,25,29)/t18-,20+,21+,24+/m1/s1
InChIKeyJPHFOOYXWBCAPH-HBDUWURDSA-N
MW409.53 g/mol
LogP3.26
Rot. Bonds4

About N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide

N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide (PubChem CID 110147478) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide
PubChem CID110147478
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide
SMILESCC1(C)C[C@H](O)[C@H]2CC[C@](CNC(=O)c3cccnn3)(c3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C24H31N3O3/c1-23(2)15-20(28)18-10-12-24(13-11-21(18)30-23,17-7-4-3-5-8-17)16-25-22(29)19-9-6-14-26-27-19/h3-9,14,18,20-21,28H,10-13,15-16H2,1-2H3,(H,25,29)/t18-,20+,21+,24+/m1/s1
InChIKeyJPHFOOYXWBCAPH-HBDUWURDSA-N
XLogP3.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide with MolForge

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Related Compounds

N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide
CID 110157026
N-(cyclopropylmethyl)pyridazine-3-carboxamide
CID 158437543
5-methyl-N-[(1-phenylcyclobutyl)methyl]pyrazine-2-carboxamide
CID 52556515
N-(4-hydroxycyclohexyl)pyridazine-3-carboxamide
CID 141460592
2-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-3-carboxamide
CID 110467135
N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide
CID 11668360
N-(2-cyclopropylethyl)pyridazine-3-carboxamide;hydrochloride
CID 141153348
2,2-dichloro-1-methyl-N-[(1-phenylcyclopropyl)methyl]cyclopropane-1-carboxamide
CID 42938996
5-ethyl-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-1,2-oxazole-3-carboxamide
CID 110160051
N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide
CID 110160003
N-[(1-phenylcyclobutyl)methyl]-2H-triazole-4-carboxamide
CID 110475489
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide (CID 110147478) is N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide is CC1(C)C[C@H](O)[C@H]2CC[C@](CNC(=O)c3cccnn3)(c3ccccc3)CC[C@@H]2O1.
What is the InChIKey of N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is JPHFOOYXWBCAPH-HBDUWURDSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-23(2)15-20(28)18-10-12-24(13-11-21(18)30-23,17-7-4-3-5-8-17)16-25-22(29)19-9-6-14-26-27-19/h3-9,14,18,20-21,28H,10-13,15-16H2,1-2H3,(H,25,29)/t18-,20+,21+,24+/m1/s1.
What are the key properties of N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide?
N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 110147478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).