1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea

C21H21ClN10O — CID 136614422

IUPAC1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea
SMILESC=NN/C(=N\N)NC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C21H21ClN10O/c1-24-32-20(31-23)30-21(33)28-17-8-7-15-10-13(17)6-5-12-3-2-4-14(9-12)27-19-25-11-16(22)18(26-15)29-19/h2-4,7-11H,1,5-6,23H2,(H2,25,26,27,29)(H3,28,30,31,32,33)
InChIKeyDAHNKQQAYXYVEW-UHFFFAOYSA-N
MW464.92 g/mol
LogP3.27
Rot. Bonds2

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea (PubChem CID 136614422) has the molecular formula C21H21ClN10O and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea.

Molecular Properties

Compound Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea
PubChem CID136614422
Molecular FormulaC21H21ClN10O
Molecular Weight464.92 g/mol
Exact Mass464.16
IUPAC Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea
SMILESC=NN/C(=N\N)NC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C21H21ClN10O/c1-24-32-20(31-23)30-21(33)28-17-8-7-15-10-13(17)6-5-12-3-2-4-14(9-12)27-19-25-11-16(22)18(26-15)29-19/h2-4,7-11H,1,5-6,23H2,(H2,25,26,27,29)(H3,28,30,31,32,33)
InChIKeyDAHNKQQAYXYVEW-UHFFFAOYSA-N
XLogP3.27
TPSA153.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea?
The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea (CID 136614422) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea.
What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea?
The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea is C=NN/C(=N\N)NC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea?
The InChIKey is DAHNKQQAYXYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN10O/c1-24-32-20(31-23)30-21(33)28-17-8-7-15-10-13(17)6-5-12-3-2-4-14(9-12)27-19-25-11-16(22)18(26-15)29-19/h2-4,7-11H,1,5-6,23H2,(H2,25,26,27,29)(H3,28,30,31,32,33).
What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea?
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea has a molecular weight of 464.92 g/mol, XLogP of 3.27, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea is sourced from PubChem (CID 136614422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).