(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C23H35N3O — CID 90123198

IUPAC(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NCC1CCNCC1
InChIInChI=1S/C23H35N3O/c1-23-8-11-26(15-17-2-3-17)21(12-18-4-5-19(27)13-20(18)23)22(23)25-14-16-6-9-24-10-7-16/h4-5,13,16-17,21-22,24-25,27H,2-3,6-12,14-15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyLDHOPIZYEMVABY-ZLNRFVROSA-N
MW369.55 g/mol
LogP2.65
Rot. Bonds5

About (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 90123198) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID90123198
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NCC1CCNCC1
InChIInChI=1S/C23H35N3O/c1-23-8-11-26(15-17-2-3-17)21(12-18-4-5-19(27)13-20(18)23)22(23)25-14-16-6-9-24-10-7-16/h4-5,13,16-17,21-22,24-25,27H,2-3,6-12,14-15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyLDHOPIZYEMVABY-ZLNRFVROSA-N
XLogP2.65
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 90123198) is (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NCC1CCNCC1.
What is the InChIKey of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is LDHOPIZYEMVABY-ZLNRFVROSA-N. The full InChI is InChI=1S/C23H35N3O/c1-23-8-11-26(15-17-2-3-17)21(12-18-4-5-19(27)13-20(18)23)22(23)25-14-16-6-9-24-10-7-16/h4-5,13,16-17,21-22,24-25,27H,2-3,6-12,14-15H2,1H3/t21-,22-,23+/m1/s1.
What are the key properties of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 369.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 90123198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).