[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone

C19H29N5O — CID 97460098

IUPAC[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccnnc3)CC[C@@H]2N1CC1CC1
InChIInChI=1S/C19H29N5O/c1-22(2)13-17-9-16-12-23(19(25)15-5-7-20-21-10-15)8-6-18(16)24(17)11-14-3-4-14/h5,7,10,14,16-18H,3-4,6,8-9,11-13H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyVZXHHTCOKRZZLU-SQNIBIBYSA-N
MW343.47 g/mol
LogP1.35
Rot. Bonds5

About [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone

[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97460098) has the molecular formula C19H29N5O and a molecular weight of 343.47 g/mol. Its IUPAC name is [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97460098
Molecular FormulaC19H29N5O
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC Name[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccnnc3)CC[C@@H]2N1CC1CC1
InChIInChI=1S/C19H29N5O/c1-22(2)13-17-9-16-12-23(19(25)15-5-7-20-21-10-15)8-6-18(16)24(17)11-14-3-4-14/h5,7,10,14,16-18H,3-4,6,8-9,11-13H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyVZXHHTCOKRZZLU-SQNIBIBYSA-N
XLogP1.35
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone with MolForge

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Related Compounds

[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97460075
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[4-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672545
(4-chloro-3-methylpiperidin-1-yl)-pyridazin-4-ylmethanone
CID 114682903
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386807
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
N-[[(1R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97365058
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
[(4R)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyridazin-4-ylmethanone
CID 124988881

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone (CID 97460098) is [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone is CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccnnc3)CC[C@@H]2N1CC1CC1.
What is the InChIKey of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is VZXHHTCOKRZZLU-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-22(2)13-17-9-16-12-23(19(25)15-5-7-20-21-10-15)8-6-18(16)24(17)11-14-3-4-14/h5,7,10,14,16-18H,3-4,6,8-9,11-13H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 343.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97460098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).