cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone

C21H23N5O3 — CID 136506269

IUPACcyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone
SMILESO=C(C1CC1)N1CCNc2ccn3ncc(c3n2)-c2cc(CO)cc(c2)OCC1
InChIInChI=1S/C21H23N5O3/c27-13-14-9-16-11-17(10-14)29-8-7-25(21(28)15-1-2-15)6-4-22-19-3-5-26-20(24-19)18(16)12-23-26/h3,5,9-12,15,27H,1-2,4,6-8,13H2,(H,22,24)
InChIKeyMYSNELDHPVFAOM-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.93
Rot. Bonds2

About cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone

cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone (PubChem CID 136506269) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone
PubChem CID136506269
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namecyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone
SMILESO=C(C1CC1)N1CCNc2ccn3ncc(c3n2)-c2cc(CO)cc(c2)OCC1
InChIInChI=1S/C21H23N5O3/c27-13-14-9-16-11-17(10-14)29-8-7-25(21(28)15-1-2-15)6-4-22-19-3-5-26-20(24-19)18(16)12-23-26/h3,5,9-12,15,27H,1-2,4,6-8,13H2,(H,22,24)
InChIKeyMYSNELDHPVFAOM-UHFFFAOYSA-N
XLogP1.93
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone with MolForge

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Related Compounds

10-(3-cyclopropyloxiran-2-yl)-4-(methoxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 137127857
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine
CID 144702348
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844
(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215033
(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355
4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one
CID 137037718

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone?
The IUPAC name of cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone (CID 136506269) is cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone is O=C(C1CC1)N1CCNc2ccn3ncc(c3n2)-c2cc(CO)cc(c2)OCC1.
What is the InChIKey of cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone?
The InChIKey is MYSNELDHPVFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-13-14-9-16-11-17(10-14)29-8-7-25(21(28)15-1-2-15)6-4-22-19-3-5-26-20(24-19)18(16)12-23-26/h3,5,9-12,15,27H,1-2,4,6-8,13H2,(H,22,24).
What are the key properties of cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone?
cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone is sourced from PubChem (CID 136506269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).