(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol

C27H31N5O2 — CID 168721641

IUPAC(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(C)nn(-c2ncccn2)c1C3
InChIInChI=1S/C27H31N5O2/c1-17-21-14-27(33)24-12-19-6-7-20(34-2)13-22(19)26(27,8-11-31(24)16-18-4-5-18)15-23(21)32(30-17)25-28-9-3-10-29-25/h3,6-7,9-10,13,18,24,33H,4-5,8,11-12,14-16H2,1-2H3/t24-,26-,27-/m1/s1
InChIKeyNCWNTDVJIIAVQA-ZRJLEYOISA-N
MW457.58 g/mol
LogP2.79
Rot. Bonds4

About (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol

(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol (PubChem CID 168721641) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol.

Molecular Properties

Compound Name(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
PubChem CID168721641
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(C)nn(-c2ncccn2)c1C3
InChIInChI=1S/C27H31N5O2/c1-17-21-14-27(33)24-12-19-6-7-20(34-2)13-22(19)26(27,8-11-31(24)16-18-4-5-18)15-23(21)32(30-17)25-28-9-3-10-29-25/h3,6-7,9-10,13,18,24,33H,4-5,8,11-12,14-16H2,1-2H3/t24-,26-,27-/m1/s1
InChIKeyNCWNTDVJIIAVQA-ZRJLEYOISA-N
XLogP2.79
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol with MolForge

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Related Compounds

(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyridin-3-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
CID 168721664
(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
CID 168721682
(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
(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)-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,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,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
[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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol?
The IUPAC name of (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol (CID 168721641) is (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol.
What is the SMILES notation for (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol?
The canonical SMILES for (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(C)nn(-c2ncccn2)c1C3.
What is the InChIKey of (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol?
The InChIKey is NCWNTDVJIIAVQA-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H31N5O2/c1-17-21-14-27(33)24-12-19-6-7-20(34-2)13-22(19)26(27,8-11-31(24)16-18-4-5-18)15-23(21)32(30-17)25-28-9-3-10-29-25/h3,6-7,9-10,13,18,24,33H,4-5,8,11-12,14-16H2,1-2H3/t24-,26-,27-/m1/s1.
What are the key properties of (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol?
(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol has a molecular weight of 457.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol is sourced from PubChem (CID 168721641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).