[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone

C26H35N3O — CID 58123493

IUPAC[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone
SMILESCC1(C)[C@@H]2Cc3cc4c(cc3[C@]1(C)CCN2C(=O)N1CCCCC1)N=C(C1CC1)C4
InChIInChI=1S/C26H35N3O/c1-25(2)23-15-18-13-19-14-21(17-7-8-17)27-22(19)16-20(18)26(25,3)9-12-29(23)24(30)28-10-5-4-6-11-28/h13,16-17,23H,4-12,14-15H2,1-3H3/t23-,26-/m0/s1
InChIKeyTWZDMHXPZQFQGD-OZXSUGGESA-N
MW405.59 g/mol
LogP5.25
Rot. Bonds1

About [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone

[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone (PubChem CID 58123493) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone
PubChem CID58123493
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone
SMILESCC1(C)[C@@H]2Cc3cc4c(cc3[C@]1(C)CCN2C(=O)N1CCCCC1)N=C(C1CC1)C4
InChIInChI=1S/C26H35N3O/c1-25(2)23-15-18-13-19-14-21(17-7-8-17)27-22(19)16-20(18)26(25,3)9-12-29(23)24(30)28-10-5-4-6-11-28/h13,16-17,23H,4-12,14-15H2,1-3H3/t23-,26-/m0/s1
InChIKeyTWZDMHXPZQFQGD-OZXSUGGESA-N
XLogP5.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

piperidin-1-yl-[(1S,12R)-1,6,16,16-tetramethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
CID 58124009
1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
CID 154380759
[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123559
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
CID 58375146
N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide
CID 143847423
tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123547
(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(4-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone
CID 58374960
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
3H-indol-5-yl-[(1S,9S)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58375306

Frequently Asked Questions

What is the IUPAC name of [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone (CID 58123493) is [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone is CC1(C)[C@@H]2Cc3cc4c(cc3[C@]1(C)CCN2C(=O)N1CCCCC1)N=C(C1CC1)C4.
What is the InChIKey of [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone?
The InChIKey is TWZDMHXPZQFQGD-OZXSUGGESA-N. The full InChI is InChI=1S/C26H35N3O/c1-25(2)23-15-18-13-19-14-21(17-7-8-17)27-22(19)16-20(18)26(25,3)9-12-29(23)24(30)28-10-5-4-6-11-28/h13,16-17,23H,4-12,14-15H2,1-3H3/t23-,26-/m0/s1.
What are the key properties of [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone?
[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone has a molecular weight of 405.59 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58123493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).