(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol

C29H34N4O3 — CID 156801146

IUPAC(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol
SMILESOc1ccc2c3c1O[C@H]1CN(CCc4[nH]nc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H34N4O3/c34-23-8-7-19-15-24-29(35)11-13-32(12-9-22-20-3-1-2-4-21(20)30-31-22)17-25-28(29,26(19)27(23)36-25)10-14-33(24)16-18-5-6-18/h1-4,7-8,18,24-25,34-35H,5-6,9-17H2,(H,30,31)/t24-,25+,28-,29-/m1/s1
InChIKeyWOCPLWCXNQOIKQ-WAWARTBOSA-N
MW486.62 g/mol
LogP2.99
Rot. Bonds5

About (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol

(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol (PubChem CID 156801146) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol.

Molecular Properties

Compound Name(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol
PubChem CID156801146
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol
SMILESOc1ccc2c3c1O[C@H]1CN(CCc4[nH]nc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H34N4O3/c34-23-8-7-19-15-24-29(35)11-13-32(12-9-22-20-3-1-2-4-21(20)30-31-22)17-25-28(29,26(19)27(23)36-25)10-14-33(24)16-18-5-6-18/h1-4,7-8,18,24-25,34-35H,5-6,9-17H2,(H,30,31)/t24-,25+,28-,29-/m1/s1
InChIKeyWOCPLWCXNQOIKQ-WAWARTBOSA-N
XLogP2.99
TPSA84.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol with MolForge

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Related Compounds

1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(2H-indazol-3-yl)ethanone
CID 156801200
2-chloro-1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]ethanone
CID 156801162
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801134
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801242
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
CID 59930024
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 4429
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol?
The IUPAC name of (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol (CID 156801146) is (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol.
What is the SMILES notation for (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol?
The canonical SMILES for (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol is Oc1ccc2c3c1O[C@H]1CN(CCc4[nH]nc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol?
The InChIKey is WOCPLWCXNQOIKQ-WAWARTBOSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-23-8-7-19-15-24-29(35)11-13-32(12-9-22-20-3-1-2-4-21(20)30-31-22)17-25-28(29,26(19)27(23)36-25)10-14-33(24)16-18-5-6-18/h1-4,7-8,18,24-25,34-35H,5-6,9-17H2,(H,30,31)/t24-,25+,28-,29-/m1/s1.
What are the key properties of (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol?
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol has a molecular weight of 486.62 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol is sourced from PubChem (CID 156801146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).