(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol

C24H36N2O3 — CID 118203357

IUPAC(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
SMILESCC(C)CN[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C[C@@H]1O
InChIInChI=1S/C24H36N2O3/c1-15(2)13-25-20-11-24(29)22-9-17-5-6-18(27)10-19(17)23(24,12-21(20)28)7-8-26(22)14-16-3-4-16/h5-6,10,15-16,20-22,25,27-29H,3-4,7-9,11-14H2,1-2H3/t20-,21+,22-,23-,24-/m1/s1
InChIKeyZSLTXXUCUXRGKJ-KEJFTWOCSA-N
MW400.56 g/mol
LogP2.17
Rot. Bonds5

About (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol

(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol (PubChem CID 118203357) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol.

Molecular Properties

Compound Name(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
PubChem CID118203357
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
SMILESCC(C)CN[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C[C@@H]1O
InChIInChI=1S/C24H36N2O3/c1-15(2)13-25-20-11-24(29)22-9-17-5-6-18(27)10-19(17)23(24,12-21(20)28)7-8-26(22)14-16-3-4-16/h5-6,10,15-16,20-22,25,27-29H,3-4,7-9,11-14H2,1-2H3/t20-,21+,22-,23-,24-/m1/s1
InChIKeyZSLTXXUCUXRGKJ-KEJFTWOCSA-N
XLogP2.17
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol with MolForge

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Related Compounds

(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699231
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
CID 123491728
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
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
(2S)-N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylbutanamide
CID 77107755
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol?
The IUPAC name of (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol (CID 118203357) is (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol.
What is the SMILES notation for (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol?
The canonical SMILES for (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol is CC(C)CN[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C[C@@H]1O.
What is the InChIKey of (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol?
The InChIKey is ZSLTXXUCUXRGKJ-KEJFTWOCSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-15(2)13-25-20-11-24(29)22-9-17-5-6-18(27)10-19(17)23(24,12-21(20)28)7-8-26(22)14-16-3-4-16/h5-6,10,15-16,20-22,25,27-29H,3-4,7-9,11-14H2,1-2H3/t20-,21+,22-,23-,24-/m1/s1.
What are the key properties of (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol?
(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol has a molecular weight of 400.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol is sourced from PubChem (CID 118203357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).