(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol

C22H26N2OS — CID 42608605

IUPAC(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol
SMILESCc1nc2c(s1)C[C@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C22H26N2OS/c1-13-23-19-11-22-6-7-24(12-14-2-3-14)20(18(22)10-21(19)26-13)8-15-4-5-16(25)9-17(15)22/h4-5,9,14,18,20,25H,2-3,6-8,10-12H2,1H3/t18-,20-,22-/m0/s1
InChIKeyFRBARNFPPPHIBJ-VCOUNFBDSA-N
MW366.53 g/mol
LogP3.85
Rot. Bonds2

About (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol

(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol (PubChem CID 42608605) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol.

Molecular Properties

Compound Name(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol
PubChem CID42608605
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol
SMILESCc1nc2c(s1)C[C@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C22H26N2OS/c1-13-23-19-11-22-6-7-24(12-14-2-3-14)20(18(22)10-21(19)26-13)8-15-4-5-16(25)9-17(15)22/h4-5,9,14,18,20,25H,2-3,6-8,10-12H2,1H3/t18-,20-,22-/m0/s1
InChIKeyFRBARNFPPPHIBJ-VCOUNFBDSA-N
XLogP3.85
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol with MolForge

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Related Compounds

(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887
12-(2-amino-1-hydroxypropyl)-17-(cyclopropylmethyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 123213563
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(1S,9R,10R)-17-(cyclobutylmethyl)-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 54093398
2-[(9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 126581598
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
CID 57399446
(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134286188
(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90231089

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol?
The IUPAC name of (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol (CID 42608605) is (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol.
What is the SMILES notation for (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol?
The canonical SMILES for (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol is Cc1nc2c(s1)C[C@H]1[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2.
What is the InChIKey of (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol?
The InChIKey is FRBARNFPPPHIBJ-VCOUNFBDSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-13-23-19-11-22-6-7-24(12-14-2-3-14)20(18(22)10-21(19)26-13)8-15-4-5-16(25)9-17(15)22/h4-5,9,14,18,20,25H,2-3,6-8,10-12H2,1H3/t18-,20-,22-/m0/s1.
What are the key properties of (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol?
(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol has a molecular weight of 366.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol is sourced from PubChem (CID 42608605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).