(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

C28H37N3O3 — CID 167423546

IUPAC(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESCOc1cccc(CCN2CC[C@]34CCN(CC5CC5)C(Cc5ccc(O)cc53)[C@]4(O)CC2)n1
InChIInChI=1S/C28H37N3O3/c1-34-26-4-2-3-22(29-26)9-13-30-14-10-27-11-16-31(19-20-5-6-20)25(28(27,33)12-15-30)17-21-7-8-23(32)18-24(21)27/h2-4,7-8,18,20,25,32-33H,5-6,9-17,19H2,1H3/t25?,27-,28+/m0/s1
InChIKeyHGYMCCJGGMRQLD-JOTUXTEUSA-N
MW463.62 g/mol
LogP3.14
Rot. Bonds6

About (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (PubChem CID 167423546) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.

Molecular Properties

Compound Name(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
PubChem CID167423546
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESCOc1cccc(CCN2CC[C@]34CCN(CC5CC5)C(Cc5ccc(O)cc53)[C@]4(O)CC2)n1
InChIInChI=1S/C28H37N3O3/c1-34-26-4-2-3-22(29-26)9-13-30-14-10-27-11-16-31(19-20-5-6-20)25(28(27,33)12-15-30)17-21-7-8-23(32)18-24(21)27/h2-4,7-8,18,20,25,32-33H,5-6,9-17,19H2,1H3/t25?,27-,28+/m0/s1
InChIKeyHGYMCCJGGMRQLD-JOTUXTEUSA-N
XLogP3.14
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol with MolForge

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Related Compounds

(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(2-methoxyphenyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 172814046
(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(1,3-thiazol-4-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423532
(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
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388
(1S,9R,10S)-13-[2-(1,3-benzothiazol-2-yl)ethyl]-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423575
(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423574
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-indazol-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423555
(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
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(pyridin-4-ylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423446
(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
(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)-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 (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The IUPAC name of (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (CID 167423546) is (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.
What is the SMILES notation for (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The canonical SMILES for (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is COc1cccc(CCN2CC[C@]34CCN(CC5CC5)C(Cc5ccc(O)cc53)[C@]4(O)CC2)n1.
What is the InChIKey of (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The InChIKey is HGYMCCJGGMRQLD-JOTUXTEUSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-34-26-4-2-3-22(29-26)9-13-30-14-10-27-11-16-31(19-20-5-6-20)25(28(27,33)12-15-30)17-21-7-8-23(32)18-24(21)27/h2-4,7-8,18,20,25,32-33H,5-6,9-17,19H2,1H3/t25?,27-,28+/m0/s1.
What are the key properties of (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 463.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 167423546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).