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

C20H27N3 — CID 44591193

IUPAC(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
SMILESCc1nc2cc3c(cc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIInChI=1S/C20H27N3/c1-12-19-9-15-8-17-18(22-13(2)21-17)10-16(15)20(12,3)6-7-23(19)11-14-4-5-14/h8,10,12,14,19H,4-7,9,11H2,1-3H3,(H,21,22)/t12-,19?,20-/m0/s1
InChIKeyPVOGJENIZFDIAO-BFKPJKFSSA-N
MW309.46 g/mol
LogP3.81
Rot. Bonds2

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

(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene (PubChem CID 44591193) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene.

Molecular Properties

Compound Name(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
PubChem CID44591193
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
SMILESCc1nc2cc3c(cc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIInChI=1S/C20H27N3/c1-12-19-9-15-8-17-18(22-13(2)21-17)10-16(15)20(12,3)6-7-23(19)11-14-4-5-14/h8,10,12,14,19H,4-7,9,11H2,1-3H3,(H,21,22)/t12-,19?,20-/m0/s1
InChIKeyPVOGJENIZFDIAO-BFKPJKFSSA-N
XLogP3.81
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene (CID 44591193) is (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene.
What is the SMILES notation for (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The canonical SMILES for (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene is Cc1nc2cc3c(cc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1.
What is the InChIKey of (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The InChIKey is PVOGJENIZFDIAO-BFKPJKFSSA-N. The full InChI is InChI=1S/C20H27N3/c1-12-19-9-15-8-17-18(22-13(2)21-17)10-16(15)20(12,3)6-7-23(19)11-14-4-5-14/h8,10,12,14,19H,4-7,9,11H2,1-3H3,(H,21,22)/t12-,19?,20-/m0/s1.
What are the key properties of (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene has a molecular weight of 309.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene is sourced from PubChem (CID 44591193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).