N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide

C33H41N3O3 — CID 11577320

IUPACN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(-c4ccccc4)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C33H41N3O3/c1-22-8-13-28-29(32(22)37)20-30(39-31(28)21-34)26-15-18-36(19-16-26)17-14-23(2)35-33(38)27-11-9-25(10-12-27)24-6-4-3-5-7-24/h3-13,23,26,30-31,37H,14-21,34H2,1-2H3,(H,35,38)/t23?,30-,31-/m0/s1
InChIKeyXGFDIJMWUUSPRE-UHQPWNTQSA-N
MW527.71 g/mol
LogP5.23
Rot. Bonds8

About N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide

N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide (PubChem CID 11577320) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide
PubChem CID11577320
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(-c4ccccc4)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C33H41N3O3/c1-22-8-13-28-29(32(22)37)20-30(39-31(28)21-34)26-15-18-36(19-16-26)17-14-23(2)35-33(38)27-11-9-25(10-12-27)24-6-4-3-5-7-24/h3-13,23,26,30-31,37H,14-21,34H2,1-2H3,(H,35,38)/t23?,30-,31-/m0/s1
InChIKeyXGFDIJMWUUSPRE-UHQPWNTQSA-N
XLogP5.23
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide (CID 11577320) is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(-c4ccccc4)cc3)CC1)O[C@H]2CN.
What is the InChIKey of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide?
The InChIKey is XGFDIJMWUUSPRE-UHQPWNTQSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-22-8-13-28-29(32(22)37)20-30(39-31(28)21-34)26-15-18-36(19-16-26)17-14-23(2)35-33(38)27-11-9-25(10-12-27)24-6-4-3-5-7-24/h3-13,23,26,30-31,37H,14-21,34H2,1-2H3,(H,35,38)/t23?,30-,31-/m0/s1.
What are the key properties of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide?
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide has a molecular weight of 527.71 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 11577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).