(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene

C22H31N3 — CID 25164613

IUPAC(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
SMILESCC(C)c1nc2cc3c(cc2[nH]1)C[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1
InChIInChI=1S/C22H31N3/c1-13(2)21-23-18-9-16-10-20-14(3)22(4,17(16)11-19(18)24-21)7-8-25(20)12-15-5-6-15/h9,11,13-15,20H,5-8,10,12H2,1-4H3,(H,23,24)/t14-,20+,22+/m0/s1
InChIKeyZHGKCUUAKXCULV-UPNLOYSTSA-N
MW337.51 g/mol
LogP4.62
Rot. Bonds3

About (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene

(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene (PubChem CID 25164613) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene.

Molecular Properties

Compound Name(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
PubChem CID25164613
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
SMILESCC(C)c1nc2cc3c(cc2[nH]1)C[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1
InChIInChI=1S/C22H31N3/c1-13(2)21-23-18-9-16-10-20-14(3)22(4,17(16)11-19(18)24-21)7-8-25(20)12-15-5-6-15/h9,11,13-15,20H,5-8,10,12H2,1-4H3,(H,23,24)/t14-,20+,22+/m0/s1
InChIKeyZHGKCUUAKXCULV-UPNLOYSTSA-N
XLogP4.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-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 (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The IUPAC name of (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene (CID 25164613) is (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene.
What is the SMILES notation for (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The canonical SMILES for (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene is CC(C)c1nc2cc3c(cc2[nH]1)C[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1.
What is the InChIKey of (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
The InChIKey is ZHGKCUUAKXCULV-UPNLOYSTSA-N. The full InChI is InChI=1S/C22H31N3/c1-13(2)21-23-18-9-16-10-20-14(3)22(4,17(16)11-19(18)24-21)7-8-25(20)12-15-5-6-15/h9,11,13-15,20H,5-8,10,12H2,1-4H3,(H,23,24)/t14-,20+,22+/m0/s1.
What are the key properties of (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene?
(1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene has a molecular weight of 337.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-6-propan-2-yl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene is sourced from PubChem (CID 25164613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).