3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen

C30H36N4O2S — CID 166137808

IUPAC3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
SMILES[H]/N=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)cnc1N.[H][H]
InChIInChI=1S/C30H34N4O2S.H2/c31-29(21-7-11-26(12-8-21)37(35,36)27-13-14-27)28-18-24(19-33-30(28)32)23-4-3-20-5-9-25(10-6-22(20)17-23)34-15-1-2-16-34;/h3-4,7-8,11-12,17-19,25,27,31H,1-2,5-6,9-10,13-16H2,(H2,32,33);1H/b31-29+;/t25-;/m0./s1
InChIKeyZDPQIGWGEBQNFA-NQQCGUAESA-N
MW516.71 g/mol
LogP5.27
Rot. Bonds6

About 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen

3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen (PubChem CID 166137808) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
PubChem CID166137808
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC Name3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
SMILES[H]/N=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)cnc1N.[H][H]
InChIInChI=1S/C30H34N4O2S.H2/c31-29(21-7-11-26(12-8-21)37(35,36)27-13-14-27)28-18-24(19-33-30(28)32)23-4-3-20-5-9-25(10-6-22(20)17-23)34-15-1-2-16-34;/h3-4,7-8,11-12,17-19,25,27,31H,1-2,5-6,9-10,13-16H2,(H2,32,33);1H/b31-29+;/t25-;/m0./s1
InChIKeyZDPQIGWGEBQNFA-NQQCGUAESA-N
XLogP5.27
TPSA100.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen?
The IUPAC name of 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen (CID 166137808) is 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen?
The canonical SMILES for 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen is [H]/N=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1cc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)cnc1N.[H][H].
What is the InChIKey of 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen?
The InChIKey is ZDPQIGWGEBQNFA-NQQCGUAESA-N. The full InChI is InChI=1S/C30H34N4O2S.H2/c31-29(21-7-11-26(12-8-21)37(35,36)27-13-14-27)28-18-24(19-33-30(28)32)23-4-3-20-5-9-25(10-6-22(20)17-23)34-15-1-2-16-34;/h3-4,7-8,11-12,17-19,25,27,31H,1-2,5-6,9-10,13-16H2,(H2,32,33);1H/b31-29+;/t25-;/m0./s1.
What are the key properties of 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen?
3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen has a molecular weight of 516.71 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 166137808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).