13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine

C15H24ClN5O — CID 164531011

IUPAC13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine
SMILESCN.Clc1nc(N2CCCC2)c2c(n1)N1CCCC1CCO2
InChIInChI=1S/C14H19ClN4O.CH5N/c15-14-16-12(18-6-1-2-7-18)11-13(17-14)19-8-3-4-10(19)5-9-20-11;1-2/h10H,1-9H2;2H2,1H3
InChIKeyQSMYHSRRFGJMQX-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.06
Rot. Bonds1

About 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine

13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine (PubChem CID 164531011) has the molecular formula C15H24ClN5O and a molecular weight of 325.84 g/mol. Its IUPAC name is 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine.

Molecular Properties

Compound Name13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine
PubChem CID164531011
Molecular FormulaC15H24ClN5O
Molecular Weight325.84 g/mol
Exact Mass325.17
IUPAC Name13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine
SMILESCN.Clc1nc(N2CCCC2)c2c(n1)N1CCCC1CCO2
InChIInChI=1S/C14H19ClN4O.CH5N/c15-14-16-12(18-6-1-2-7-18)11-13(17-14)19-8-3-4-10(19)5-9-20-11;1-2/h10H,1-9H2;2H2,1H3
InChIKeyQSMYHSRRFGJMQX-UHFFFAOYSA-N
XLogP2.06
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine with MolForge

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Related Compounds

(6R)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176852249
2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 90448661
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612552
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
CID 118684048
4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid
CID 87244935
1-(2-chloro-5-ethyl-6-methylpyrimidin-4-yl)piperidin-4-amine
CID 95928585
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
CID 90448705
(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
CID 176612630
4-[4-chloro-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 62869868
10-propan-2-yl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146477407
2-chloro-4,6-bis[(2S)-2-methylpiperidin-1-yl]-1,3,5-triazine
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CID 65324380

Frequently Asked Questions

What is the IUPAC name of 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine?
The IUPAC name of 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine (CID 164531011) is 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine.
What is the SMILES notation for 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine?
The canonical SMILES for 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine is CN.Clc1nc(N2CCCC2)c2c(n1)N1CCCC1CCO2.
What is the InChIKey of 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine?
The InChIKey is QSMYHSRRFGJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O.CH5N/c15-14-16-12(18-6-1-2-7-18)11-13(17-14)19-8-3-4-10(19)5-9-20-11;1-2/h10H,1-9H2;2H2,1H3.
What are the key properties of 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine?
13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine has a molecular weight of 325.84 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-11-pyrrolidin-1-yl-9-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-triene;methanamine is sourced from PubChem (CID 164531011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).