5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen

C34H40N6O — CID 177155570

IUPAC5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen
SMILES[H]/N=C(\c1ccc(-c2ncccc2C)cn1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCC2COCC)CC3)cnc1N.[H][H]
InChIInChI=1S/C34H38N6O.H2/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30(34(36)39-20-27)32(35)31-13-10-26(19-38-31)33-22(2)5-4-15-37-33;/h4-7,10,13,15,17-20,28-29,35H,3,8-9,11-12,14,16,21H2,1-2H3,(H2,36,39);1H/b35-32-;/t28-,29?;/m0./s1
InChIKeyYUQAISLERFXPES-RVGPEBTASA-N
MW548.74 g/mol
LogP6.12
Rot. Bonds8

About 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen

5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen (PubChem CID 177155570) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen
PubChem CID177155570
Molecular FormulaC34H40N6O
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Name5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen
SMILES[H]/N=C(\c1ccc(-c2ncccc2C)cn1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCC2COCC)CC3)cnc1N.[H][H]
InChIInChI=1S/C34H38N6O.H2/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30(34(36)39-20-27)32(35)31-13-10-26(19-38-31)33-22(2)5-4-15-37-33;/h4-7,10,13,15,17-20,28-29,35H,3,8-9,11-12,14,16,21H2,1-2H3,(H2,36,39);1H/b35-32-;/t28-,29?;/m0./s1
InChIKeyYUQAISLERFXPES-RVGPEBTASA-N
XLogP6.12
TPSA101.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen?
The IUPAC name of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen (CID 177155570) is 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen?
The canonical SMILES for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen is [H]/N=C(\c1ccc(-c2ncccc2C)cn1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCC2COCC)CC3)cnc1N.[H][H].
What is the InChIKey of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen?
The InChIKey is YUQAISLERFXPES-RVGPEBTASA-N. The full InChI is InChI=1S/C34H38N6O.H2/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30(34(36)39-20-27)32(35)31-13-10-26(19-38-31)33-22(2)5-4-15-37-33;/h4-7,10,13,15,17-20,28-29,35H,3,8-9,11-12,14,16,21H2,1-2H3,(H2,36,39);1H/b35-32-;/t28-,29?;/m0./s1.
What are the key properties of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen?
5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen has a molecular weight of 548.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 177155570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).