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

C23H27N5O3 — CID 137127857

IUPAC10-(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
SMILESCOCc1cc2cc(c1)-c1cnn3ccc(nc13)NCCN(C1OC1C1CC1)CCO2
InChIInChI=1S/C23H27N5O3/c1-29-14-15-10-17-12-18(11-15)30-9-8-27(23-21(31-23)16-2-3-16)7-5-24-20-4-6-28-22(26-20)19(17)13-25-28/h4,6,10-13,16,21,23H,2-3,5,7-9,14H2,1H3,(H,24,26)
InChIKeyKMFYSIFQBOOMNO-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 137127857) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID137127857
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name10-(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
SMILESCOCc1cc2cc(c1)-c1cnn3ccc(nc13)NCCN(C1OC1C1CC1)CCO2
InChIInChI=1S/C23H27N5O3/c1-29-14-15-10-17-12-18(11-15)30-9-8-27(23-21(31-23)16-2-3-16)7-5-24-20-4-6-28-22(26-20)19(17)13-25-28/h4,6,10-13,16,21,23H,2-3,5,7-9,14H2,1H3,(H,24,26)
InChIKeyKMFYSIFQBOOMNO-UHFFFAOYSA-N
XLogP2.78
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1cc2cc(c1)-c1cnn3ccc(nc13)NCCN(C1OC1C1CC1)CCO2.
What is the InChIKey of 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?
The InChIKey is KMFYSIFQBOOMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-29-14-15-10-17-12-18(11-15)30-9-8-27(23-21(31-23)16-2-3-16)7-5-24-20-4-6-28-22(26-20)19(17)13-25-28/h4,6,10-13,16,21,23H,2-3,5,7-9,14H2,1H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 421.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137127857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).