4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide

C32H39N7O2 — CID 168935185

IUPAC4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4ccccn4)cc1)nn3[C@@H]1CCCC(C1)C(O)NCCCCCCC2
InChIInChI=1S/C32H39N7O2/c33-30-27-28(21-13-15-22(16-14-21)32(41)37-26-12-5-7-17-34-26)38-39-25-11-8-10-23(19-25)31(40)35-18-6-3-1-2-4-9-24(20-36-30)29(27)39/h5,7,12-17,20,23,25,31,35,40H,1-4,6,8-11,18-19H2,(H2,33,36)(H,34,37,41)/t23?,25-,31?/m1/s1
InChIKeyOOPKCYOTLKEEGE-VECYLLHHSA-N
MW553.71 g/mol
LogP5.47
Rot. Bonds3

About 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide

4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide (PubChem CID 168935185) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide
PubChem CID168935185
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4ccccn4)cc1)nn3[C@@H]1CCCC(C1)C(O)NCCCCCCC2
InChIInChI=1S/C32H39N7O2/c33-30-27-28(21-13-15-22(16-14-21)32(41)37-26-12-5-7-17-34-26)38-39-25-11-8-10-23(19-25)31(40)35-18-6-3-1-2-4-9-24(20-36-30)29(27)39/h5,7,12-17,20,23,25,31,35,40H,1-4,6,8-11,18-19H2,(H2,33,36)(H,34,37,41)/t23?,25-,31?/m1/s1
InChIKeyOOPKCYOTLKEEGE-VECYLLHHSA-N
XLogP5.47
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

4-(4-amino-7-anilino-1-piperidin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-N-pyridin-2-ylbenzamide
CID 146524085
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
4-[(2R,6R,13Z)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168934290
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
CID 165008323
4-(4-amino-7-methyl-1-piperidin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-N-phenylbenzamide
CID 146562766
4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629394
4-[(2R,6R,12R)-18-amino-12-hydroxy-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 174082922
4-[4-amino-7-cyano-1-[(3R)-piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide;hydrochloride
CID 142749954
4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 137412171

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide (CID 168935185) is 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4ccccn4)cc1)nn3[C@@H]1CCCC(C1)C(O)NCCCCCCC2.
What is the InChIKey of 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is OOPKCYOTLKEEGE-VECYLLHHSA-N. The full InChI is InChI=1S/C32H39N7O2/c33-30-27-28(21-13-15-22(16-14-21)32(41)37-26-12-5-7-17-34-26)38-39-25-11-8-10-23(19-25)31(40)35-18-6-3-1-2-4-9-24(20-36-30)29(27)39/h5,7,12-17,20,23,25,31,35,40H,1-4,6,8-11,18-19H2,(H2,33,36)(H,34,37,41)/t23?,25-,31?/m1/s1.
What are the key properties of 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide?
4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 553.71 g/mol, XLogP of 5.47, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 168935185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).