(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one

C42H54N6O2S2 — CID 161473846

IUPAC(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
SMILESCCNc1nc2cc3c(cc2s1)C(=O)[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1.CCNc1nc2ccc3c(c2s1)[C@]1(C)CCN(CC2CC2)[C@H](C3=O)[C@@H]1C
InChIInChI=1S/2C21H27N3OS/c1-4-22-20-23-16-10-15-14(9-17(16)26-20)19(25)18-12(2)21(15,3)7-8-24(18)11-13-5-6-13;1-4-22-20-23-15-8-7-14-16(19(15)26-20)21(3)9-10-24(11-13-5-6-13)17(12(21)2)18(14)25/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,22,23);7-8,12-13,17H,4-6,9-11H2,1-3H3,(H,22,23)/t12-,18-,21+;12-,17-,21+/m00/s1
InChIKeyWDLHQXHPRCTABO-NNPHHDIBSA-N
MW739.07 g/mol
LogP8.60
Rot. Bonds8

About (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one

(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one (PubChem CID 161473846) has the molecular formula C42H54N6O2S2 and a molecular weight of 739.07 g/mol. Its IUPAC name is (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one.

Molecular Properties

Compound Name(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
PubChem CID161473846
Molecular FormulaC42H54N6O2S2
Molecular Weight739.07 g/mol
Exact Mass738.37
IUPAC Name(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
SMILESCCNc1nc2cc3c(cc2s1)C(=O)[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1.CCNc1nc2ccc3c(c2s1)[C@]1(C)CCN(CC2CC2)[C@H](C3=O)[C@@H]1C
InChIInChI=1S/2C21H27N3OS/c1-4-22-20-23-16-10-15-14(9-17(16)26-20)19(25)18-12(2)21(15,3)7-8-24(18)11-13-5-6-13;1-4-22-20-23-15-8-7-14-16(19(15)26-20)21(3)9-10-24(11-13-5-6-13)17(12(21)2)18(14)25/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,22,23);7-8,12-13,17H,4-6,9-11H2,1-3H3,(H,22,23)/t12-,18-,21+;12-,17-,21+/m00/s1
InChIKeyWDLHQXHPRCTABO-NNPHHDIBSA-N
XLogP8.60
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.07
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The IUPAC name of (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one (CID 161473846) is (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one.
What is the SMILES notation for (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The canonical SMILES for (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one is CCNc1nc2cc3c(cc2s1)C(=O)[C@@H]1[C@H](C)[C@@]3(C)CCN1CC1CC1.CCNc1nc2ccc3c(c2s1)[C@]1(C)CCN(CC2CC2)[C@H](C3=O)[C@@H]1C.
What is the InChIKey of (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The InChIKey is WDLHQXHPRCTABO-NNPHHDIBSA-N. The full InChI is InChI=1S/2C21H27N3OS/c1-4-22-20-23-16-10-15-14(9-17(16)26-20)19(25)18-12(2)21(15,3)7-8-24(18)11-13-5-6-13;1-4-22-20-23-15-8-7-14-16(19(15)26-20)21(3)9-10-24(11-13-5-6-13)17(12(21)2)18(14)25/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,22,23);7-8,12-13,17H,4-6,9-11H2,1-3H3,(H,22,23)/t12-,18-,21+;12-,17-,21+/m00/s1.
What are the key properties of (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
(1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one has a molecular weight of 739.07 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,16R)-13-(cyclopropylmethyl)-5-(ethylamino)-1,16-dimethyl-4-thia-6,13-diazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),5,8-tetraen-11-one;(1R,12S,16R)-13-(cyclopropylmethyl)-6-(ethylamino)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one is sourced from PubChem (CID 161473846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).