3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine

C26H28N6O — CID 165093245

IUPAC3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cn1c(C)cnc1-2
InChIInChI=1S/C26H28N6O/c1-15-4-7-21-22(8-15)17(3)33-23-9-19(11-28-25(23)27)24-20(12-30-32(24)13-18-5-6-18)14-31-16(2)10-29-26(21)31/h4,7-12,17-18H,5-6,13-14H2,1-3H3,(H2,27,28)
InChIKeyOJTMXPZBERMTIN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.92
Rot. Bonds2

About 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine

3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165093245) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID165093245
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cn1c(C)cnc1-2
InChIInChI=1S/C26H28N6O/c1-15-4-7-21-22(8-15)17(3)33-23-9-19(11-28-25(23)27)24-20(12-30-32(24)13-18-5-6-18)14-31-16(2)10-29-26(21)31/h4,7-12,17-18H,5-6,13-14H2,1-3H3,(H2,27,28)
InChIKeyOJTMXPZBERMTIN-UHFFFAOYSA-N
XLogP4.92
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Related Compounds

(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
CID 165025317
(20R)-3-ethyl-12-fluoro-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
CID 164999493
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774
3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 165058938
3-ethyl-10-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
CID 165024205
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
CID 165057546
3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718699
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 164718851
(19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 165084559
(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 165052514
(19R)-3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 165047029

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (CID 165093245) is 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cn1c(C)cnc1-2.
What is the InChIKey of 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is OJTMXPZBERMTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-15-4-7-21-22(8-15)17(3)33-23-9-19(11-28-25(23)27)24-20(12-30-32(24)13-18-5-6-18)14-31-16(2)10-29-26(21)31/h4,7-12,17-18H,5-6,13-14H2,1-3H3,(H2,27,28).
What are the key properties of 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 440.55 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-9,16,19-trimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165093245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).