1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

C30H35N7O — CID 138529954

IUPAC1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESC=C(C)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C30H35N7O/c1-24(2)35-29-13-9-17-34-30(29)23-37(20-27-12-5-8-16-33-27)22-28(38)21-36(18-25-10-3-6-14-31-25)19-26-11-4-7-15-32-26/h3-17,28,35,38H,1,18-23H2,2H3
InChIKeyXKLBRSRZCDBUQZ-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.28
Rot. Bonds14

About 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (PubChem CID 138529954) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
PubChem CID138529954
Molecular FormulaC30H35N7O
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESC=C(C)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C30H35N7O/c1-24(2)35-29-13-9-17-34-30(29)23-37(20-27-12-5-8-16-33-27)22-28(38)21-36(18-25-10-3-6-14-31-25)19-26-11-4-7-15-32-26/h3-17,28,35,38H,1,18-23H2,2H3
InChIKeyXKLBRSRZCDBUQZ-UHFFFAOYSA-N
XLogP4.28
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (CID 138529954) is 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is C=C(C)Nc1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The InChIKey is XKLBRSRZCDBUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O/c1-24(2)35-29-13-9-17-34-30(29)23-37(20-27-12-5-8-16-33-27)22-28(38)21-36(18-25-10-3-6-14-31-25)19-26-11-4-7-15-32-26/h3-17,28,35,38H,1,18-23H2,2H3.
What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol has a molecular weight of 509.66 g/mol, XLogP of 4.28, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(pyridin-2-ylmethyl)amino]-3-[[3-(prop-1-en-2-ylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 138529954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).