2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine

C21H35N5O2 — CID 123756987

IUPAC2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine
SMILESCCC1CC(CC)c2cnn3ccc(nc23)OCCN(CCNC)CCCO1
InChIInChI=1S/C21H35N5O2/c1-4-17-15-18(5-2)27-13-6-9-25(11-8-22-3)12-14-28-20-7-10-26-21(24-20)19(17)16-23-26/h7,10,16-18,22H,4-6,8-9,11-15H2,1-3H3
InChIKeyWTWOBPCCHMDMSZ-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.71
Rot. Bonds5

About 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine

2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine (PubChem CID 123756987) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine
PubChem CID123756987
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine
SMILESCCC1CC(CC)c2cnn3ccc(nc23)OCCN(CCNC)CCCO1
InChIInChI=1S/C21H35N5O2/c1-4-17-15-18(5-2)27-13-6-9-25(11-8-22-3)12-14-28-20-7-10-26-21(24-20)19(17)16-23-26/h7,10,16-18,22H,4-6,8-9,11-15H2,1-3H3
InChIKeyWTWOBPCCHMDMSZ-UHFFFAOYSA-N
XLogP2.71
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine with MolForge

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Related Compounds

N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine
CID 123693617
2-(8,14-dioxa-11,18,19,22-tetrazatetracyclo[13.5.2.12,7.018,21]tricosa-1(21),15(22),16,19-tetraen-11-yl)-N-methylethanamine
CID 123984215
5-Methyl-8-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,7.018,21]tricosa-1(21),15(22),16,19-tetraene
CID 137098426
3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine
CID 174037688
5-Piperidin-3-yloxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 175980125
5-(6,6-Dimethylpiperidin-3-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 175980143
6-ethoxy-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]pyrimidin-4-amine
CID 128992815
6-ethoxy-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]pyrimidin-4-amine
CID 154753517
4-methoxy-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]pyrimidin-2-amine
CID 167899667
6-methoxy-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]pyrimidin-4-amine
CID 167962187

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine?
The IUPAC name of 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine (CID 123756987) is 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine?
The canonical SMILES for 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine is CCC1CC(CC)c2cnn3ccc(nc23)OCCN(CCNC)CCCO1.
What is the InChIKey of 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine?
The InChIKey is WTWOBPCCHMDMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-17-15-18(5-2)27-13-6-9-25(11-8-22-3)12-14-28-20-7-10-26-21(24-20)19(17)16-23-26/h7,10,16-18,22H,4-6,8-9,11-15H2,1-3H3.
What are the key properties of 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine?
2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine has a molecular weight of 389.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine is sourced from PubChem (CID 123756987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).