(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol

C21H29NO3 — CID 118203341

IUPAC(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIInChI=1S/C21H29NO3/c1-25-17-5-4-15-10-19-21(24)7-6-16(23)12-20(21,18(15)11-17)8-9-22(19)13-14-2-3-14/h4-5,11,14,16,19,23-24H,2-3,6-10,12-13H2,1H3/t16-,19+,20+,21+/m0/s1
InChIKeyWYEWTVRYHNANQB-LLUDDFSJSA-N
MW343.47 g/mol
LogP2.25
Rot. Bonds3

About (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol (PubChem CID 118203341) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol.

Molecular Properties

Compound Name(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
PubChem CID118203341
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIInChI=1S/C21H29NO3/c1-25-17-5-4-15-10-19-21(24)7-6-16(23)12-20(21,18(15)11-17)8-9-22(19)13-14-2-3-14/h4-5,11,14,16,19,23-24H,2-3,6-10,12-13H2,1H3/t16-,19+,20+,21+/m0/s1
InChIKeyWYEWTVRYHNANQB-LLUDDFSJSA-N
XLogP2.25
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol with MolForge

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Related Compounds

(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10,13-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 118203375
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
CID 172850563
(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
CID 121389062
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-(2-pyridin-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
CID 172833432

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol (CID 118203341) is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol.
What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The canonical SMILES for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3.
What is the InChIKey of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The InChIKey is WYEWTVRYHNANQB-LLUDDFSJSA-N. The full InChI is InChI=1S/C21H29NO3/c1-25-17-5-4-15-10-19-21(24)7-6-16(23)12-20(21,18(15)11-17)8-9-22(19)13-14-2-3-14/h4-5,11,14,16,19,23-24H,2-3,6-10,12-13H2,1H3/t16-,19+,20+,21+/m0/s1.
What are the key properties of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol has a molecular weight of 343.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol is sourced from PubChem (CID 118203341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).