N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

C23H30N4O2S — CID 146070174

IUPACN-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCc1ccc(C(=O)N2C[C@H]3CCCCN(c4ccc(NC(=O)C(C)C)cn4)[C@H]3C2)s1
InChIInChI=1S/C23H30N4O2S/c1-15(2)22(28)25-18-8-10-21(24-12-18)27-11-5-4-6-17-13-26(14-19(17)27)23(29)20-9-7-16(3)30-20/h7-10,12,15,17,19H,4-6,11,13-14H2,1-3H3,(H,25,28)/t17-,19+/m1/s1
InChIKeyOSVQQWDRHCTSGQ-MJGOQNOKSA-N
MW426.59 g/mol
LogP4.18
Rot. Bonds4

About N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 146070174) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID146070174
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCc1ccc(C(=O)N2C[C@H]3CCCCN(c4ccc(NC(=O)C(C)C)cn4)[C@H]3C2)s1
InChIInChI=1S/C23H30N4O2S/c1-15(2)22(28)25-18-8-10-21(24-12-18)27-11-5-4-6-17-13-26(14-19(17)27)23(29)20-9-7-16(3)30-20/h7-10,12,15,17,19H,4-6,11,13-14H2,1-3H3,(H,25,28)/t17-,19+/m1/s1
InChIKeyOSVQQWDRHCTSGQ-MJGOQNOKSA-N
XLogP4.18
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Related Compounds

(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
CID 146070154
N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070171
N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070189
1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone
CID 70739645
[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]carbamic acid
CID 170319554
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
2-methyl-N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]propanamide
CID 84582047
2-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681533
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(2R)-2-amino-3,3-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)butanamide
CID 103928713
1-[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-propan-2-ylthiourea
CID 125047318

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (CID 146070174) is N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is Cc1ccc(C(=O)N2C[C@H]3CCCCN(c4ccc(NC(=O)C(C)C)cn4)[C@H]3C2)s1.
What is the InChIKey of N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is OSVQQWDRHCTSGQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-15(2)22(28)25-18-8-10-21(24-12-18)27-11-5-4-6-17-13-26(14-19(17)27)23(29)20-9-7-16(3)30-20/h7-10,12,15,17,19H,4-6,11,13-14H2,1-3H3,(H,25,28)/t17-,19+/m1/s1.
What are the key properties of N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 426.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 146070174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).