(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

C26H36N2O2 — CID 58870092

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C26H36N2O2/c1-17(2)20-7-5-19(6-8-20)16-28-12-10-21(11-13-28)24-14-23-22(25(15-27)30-24)9-4-18(3)26(23)29/h4-9,17,21,24-25,29H,10-16,27H2,1-3H3/t24-,25-/m0/s1
InChIKeyZMYGQIOWLKIFBO-DQEYMECFSA-N
MW408.59 g/mol
LogP4.68
Rot. Bonds5

About (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870092) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870092
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(C)C)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C26H36N2O2/c1-17(2)20-7-5-19(6-8-20)16-28-12-10-21(11-13-28)24-14-23-22(25(15-27)30-24)9-4-18(3)26(23)29/h4-9,17,21,24-25,29H,10-16,27H2,1-3H3/t24-,25-/m0/s1
InChIKeyZMYGQIOWLKIFBO-DQEYMECFSA-N
XLogP4.68
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 58870092) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(C)C)cc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is ZMYGQIOWLKIFBO-DQEYMECFSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-17(2)20-7-5-19(6-8-20)16-28-12-10-21(11-13-28)24-14-23-22(25(15-27)30-24)9-4-18(3)26(23)29/h4-9,17,21,24-25,29H,10-16,27H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 408.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).