[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium

C26H32N5O3+ — CID 145290757

IUPAC[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(/c1c(N2CC[C@H]3[C@H](CCN3C(C)=O)C2)cc(C(=O)O)nc1[NH2+]c1ccccc1)C1CCC1
InChIInChI=1S/C26H31N5O3/c1-16(32)31-13-10-18-15-30(12-11-21(18)31)22-14-20(26(33)34)29-25(28-19-8-3-2-4-9-19)23(22)24(27)17-6-5-7-17/h2-4,8-9,14,17-18,21,27H,5-7,10-13,15H2,1H3,(H,28,29)(H,33,34)/p+1/b27-24+/t18-,21+/m1/s1
InChIKeyYGZNGTAHZGFJJI-DYKBVYNTSA-O
MW462.57 g/mol
LogP2.92
Rot. Bonds6

About [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium

[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium (PubChem CID 145290757) has the molecular formula C26H32N5O3+ and a molecular weight of 462.57 g/mol. Its IUPAC name is [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium.

Molecular Properties

Compound Name[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium
PubChem CID145290757
Molecular FormulaC26H32N5O3+
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(/c1c(N2CC[C@H]3[C@H](CCN3C(C)=O)C2)cc(C(=O)O)nc1[NH2+]c1ccccc1)C1CCC1
InChIInChI=1S/C26H31N5O3/c1-16(32)31-13-10-18-15-30(12-11-21(18)31)22-14-20(26(33)34)29-25(28-19-8-3-2-4-9-19)23(22)24(27)17-6-5-7-17/h2-4,8-9,14,17-18,21,27H,5-7,10-13,15H2,1H3,(H,28,29)(H,33,34)/p+1/b27-24+/t18-,21+/m1/s1
InChIKeyYGZNGTAHZGFJJI-DYKBVYNTSA-O
XLogP2.92
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium with MolForge

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Related Compounds

6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742234
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199525
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 70759013
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
CID 115560176
6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
CID 145290543

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium?
The IUPAC name of [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium (CID 145290757) is [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium.
What is the SMILES notation for [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium?
The canonical SMILES for [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium is [H]/N=C(/c1c(N2CC[C@H]3[C@H](CCN3C(C)=O)C2)cc(C(=O)O)nc1[NH2+]c1ccccc1)C1CCC1.
What is the InChIKey of [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium?
The InChIKey is YGZNGTAHZGFJJI-DYKBVYNTSA-O. The full InChI is InChI=1S/C26H31N5O3/c1-16(32)31-13-10-18-15-30(12-11-21(18)31)22-14-20(26(33)34)29-25(28-19-8-3-2-4-9-19)23(22)24(27)17-6-5-7-17/h2-4,8-9,14,17-18,21,27H,5-7,10-13,15H2,1H3,(H,28,29)(H,33,34)/p+1/b27-24+/t18-,21+/m1/s1.
What are the key properties of [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium?
[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium has a molecular weight of 462.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium is sourced from PubChem (CID 145290757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).