(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C30H35N3O — CID 170729501

IUPAC(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIInChI=1S/C30H35N3O/c34-25-8-10-27-23(20-25)6-9-26(22-4-2-1-3-5-22)29(27)24-7-11-28(32-21-24)33-18-14-30(15-19-33)12-16-31-17-13-30/h1-5,7-8,10-11,20-21,26,29,31,34H,6,9,12-19H2/t26-,29+/m1/s1
InChIKeySPWBQACXNZFVRI-UHSQPCAPSA-N
MW453.63 g/mol
LogP5.62
Rot. Bonds3

About (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170729501) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID170729501
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIInChI=1S/C30H35N3O/c34-25-8-10-27-23(20-25)6-9-26(22-4-2-1-3-5-22)29(27)24-7-11-28(32-21-24)33-18-14-30(15-19-33)12-16-31-17-13-30/h1-5,7-8,10-11,20-21,26,29,31,34H,6,9,12-19H2/t26-,29+/m1/s1
InChIKeySPWBQACXNZFVRI-UHSQPCAPSA-N
XLogP5.62
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170729501) is (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC3(CCNCC3)CC2)nc1.
What is the InChIKey of (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is SPWBQACXNZFVRI-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H35N3O/c34-25-8-10-27-23(20-25)6-9-26(22-4-2-1-3-5-22)29(27)24-7-11-28(32-21-24)33-18-14-30(15-19-33)12-16-31-17-13-30/h1-5,7-8,10-11,20-21,26,29,31,34H,6,9,12-19H2/t26-,29+/m1/s1.
What are the key properties of (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 453.63 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[6-(3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170729501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).