(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine

C45H56N6O2 — CID 159903974

IUPAC(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine
SMILESCC[C@H]1CN(CC(c2ccccc2)c2ccccc2)C[C@H]1CN(C)C.C[C@@H](O)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C23H32N2.C22H24N4O2/c1-4-19-16-25(17-22(19)15-24(2)3)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-14(27)20(23)22(28)26-12-11-19-18(13-26)21(25-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h5-14,19,22-23H,4,15-18H2,1-3H3;2-10,14,20,27H,11-13,23H2,1H3,(H,24,25)/t19-,22+;14-,20+/m01/s1
InChIKeyNWIAWSQIOUZWTB-JBHUIQKCSA-N
MW712.98 g/mol
LogP6.67
Rot. Bonds11

About (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine

(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine (PubChem CID 159903974) has the molecular formula C45H56N6O2 and a molecular weight of 712.98 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine
PubChem CID159903974
Molecular FormulaC45H56N6O2
Molecular Weight712.98 g/mol
Exact Mass712.45
IUPAC Name(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine
SMILESCC[C@H]1CN(CC(c2ccccc2)c2ccccc2)C[C@H]1CN(C)C.C[C@@H](O)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C23H32N2.C22H24N4O2/c1-4-19-16-25(17-22(19)15-24(2)3)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-14(27)20(23)22(28)26-12-11-19-18(13-26)21(25-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h5-14,19,22-23H,4,15-18H2,1-3H3;2-10,14,20,27H,11-13,23H2,1H3,(H,24,25)/t19-,22+;14-,20+/m01/s1
InChIKeyNWIAWSQIOUZWTB-JBHUIQKCSA-N
XLogP6.67
TPSA101.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine (CID 159903974) is (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine is CC[C@H]1CN(CC(c2ccccc2)c2ccccc2)C[C@H]1CN(C)C.C[C@@H](O)[C@H](N)C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is NWIAWSQIOUZWTB-JBHUIQKCSA-N. The full InChI is InChI=1S/C23H32N2.C22H24N4O2/c1-4-19-16-25(17-22(19)15-24(2)3)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-14(27)20(23)22(28)26-12-11-19-18(13-26)21(25-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h5-14,19,22-23H,4,15-18H2,1-3H3;2-10,14,20,27H,11-13,23H2,1H3,(H,24,25)/t19-,22+;14-,20+/m01/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine?
(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 712.98 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one;1-[(3R,4R)-1-(2,2-diphenylethyl)-4-ethylpyrrolidin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 159903974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).