(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene

C18H24N4 — CID 44591195

IUPAC(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene
SMILESC[C@H]1C2Cc3cc4n[nH]nc4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C18H24N4/c1-11-17-8-13-7-15-16(20-21-19-15)9-14(13)18(11,2)5-6-22(17)10-12-3-4-12/h7,9,11-12,17H,3-6,8,10H2,1-2H3,(H,19,20,21)/t11-,17?,18-/m0/s1
InChIKeyVKWYVNKUABAQRG-ABRORHJPSA-N
MW296.42 g/mol
LogP2.89
Rot. Bonds2

About (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene

(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene (PubChem CID 44591195) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene
PubChem CID44591195
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene
SMILESC[C@H]1C2Cc3cc4n[nH]nc4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C18H24N4/c1-11-17-8-13-7-15-16(20-21-19-15)9-14(13)18(11,2)5-6-22(17)10-12-3-4-12/h7,9,11-12,17H,3-6,8,10H2,1-2H3,(H,19,20,21)/t11-,17?,18-/m0/s1
InChIKeyVKWYVNKUABAQRG-ABRORHJPSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene?
The IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene (CID 44591195) is (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene.
What is the SMILES notation for (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene?
The canonical SMILES for (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene is C[C@H]1C2Cc3cc4n[nH]nc4cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene?
The InChIKey is VKWYVNKUABAQRG-ABRORHJPSA-N. The full InChI is InChI=1S/C18H24N4/c1-11-17-8-13-7-15-16(20-21-19-15)9-14(13)18(11,2)5-6-22(17)10-12-3-4-12/h7,9,11-12,17H,3-6,8,10H2,1-2H3,(H,19,20,21)/t11-,17?,18-/m0/s1.
What are the key properties of (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene?
(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene has a molecular weight of 296.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetrazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4,7,9-tetraene is sourced from PubChem (CID 44591195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).